diff options
author | Karl Berry <karl@freefriends.org> | 2023-05-07 19:25:26 +0000 |
---|---|---|
committer | Karl Berry <karl@freefriends.org> | 2023-05-07 19:25:26 +0000 |
commit | 18731391992c1bc32591a5881172f01c3d8fea28 (patch) | |
tree | 6c7a59ff9f533dd81da04e0745fdd47143771f2c | |
parent | 99f591f9734c24254635597fd66a86ed0c2417ec (diff) |
mcf2graph (7may23)
git-svn-id: svn://tug.org/texlive/trunk@67042 c570f23f-e606-0410-a88d-b1316a301751
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG | 22 | ||||
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/README | 49 | ||||
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/main_lib.mcf (renamed from Master/texmf-dist/doc/metapost/mcf2graph/mcf_library.mcf) | 1066 | ||||
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp | 523 | ||||
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp | 66 | ||||
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf | bin | 500192 -> 532115 bytes | |||
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex | 119 | ||||
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf | bin | 321635 -> 318487 bytes | |||
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex | 1613 | ||||
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_to_graph.cmd | 27 | ||||
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/template_lib.mcf | 81 | ||||
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/template_soc.mp | 25 |
12 files changed, 1801 insertions, 1790 deletions
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG index 65a27152862..83f641847db 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG +++ b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG @@ -1,6 +1,26 @@ ******************************************************************************* - Changelog of mcf2graph software package by Akira Yamaji 2023-01-29 + Changelog of mcf2graph software package by Akira Yamaji 2023-05-07 ******************************************************************************* +[ver. 5.00 / 2023-05-07] + -change syntax of beginfigm() + beginfigm() => beginfigm + -change command name + MC() => cv() + mc_check() => checkm() + -change library name + mcf_library.mcf => main_lib.mcf + -add command loadm(),readm(),getm(),putm + -delete command mc_query() + -delete aux-file output + -add MCF template file template_lib.mcf + -add batch file mcf_to_graph.cmd + >mcf_to_graph template_lib.mcf + drag and drop library files on this batch + create svg(default) files in ./template_lib + -update mcf2graph.mp + -update mcf_exa_soc.mp + -update MCF manual,example + [ver. 4.92 / 2023-01-29] -change default output eps => svg diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/README b/Master/texmf-dist/doc/metapost/mcf2graph/README index bbd31a8f590..7da0f7c1e57 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/README +++ b/Master/texmf-dist/doc/metapost/mcf2graph/README @@ -1,7 +1,7 @@ ******************************************************************************** mcf2graph : Convert Molecular Coding Format to graphics with MetaPost Author : Akira Yamaji - version : 4.92 2023-01-29 + version : 5.00 2023-05-07 E-mail : mcf2graph@gmail.com Located at : http://www.ctan.org/pkg/mcf2graph ******************************************************************************** @@ -15,33 +15,36 @@ It is also able to calculate molecular weight, exact mass, molecular formula. 2. The distribution of software - (1) README This file - (2) CHANGELOG Changelog file of mcf2graph - (3) mcf2graph.mp Main macro of Metapost - (4) mcf_library.mcf Molecular data library - (5) mcf_exa_soc.mp Molecular difinition file example - (6) mcf_manual.tex MCF syntax manual - (7) mcf_manual.pdf PDF of (6) typeset with LuaLaTeX,makeindex - (8) mcf_example.tex MCF example - (9) mcf_example.pdf PDF of (8) typeset with LuaLaTeX + ( 1) README This file + ( 2) CHANGELOG Changelog file of mcf2graph + ( 3) mcf_to_graph.cmd Batch file for compile MCF lib + >mcf_to_graph template_lib.mcf + drag and drop library files on this batch + create svg in ./template_lib + ( 4) mcf2graph.mp Main macro of Metapost + ( 5) mcf_exa_soc.mp Metapost source file example + ( 6) main_lib.mcf MCF library file + ( 7) template_lib.mcf Template library file + ( 8) template_soc.mp Template metapost source file + ( 9) mcf_manual.tex MCF syntax manual + (10) mcf_manual.pdf PDF of (8) typeset with LuaLaTeX + (11) mcf_example.tex List of Molecule + (12) mcf_example.pdf PDF of (10) typeset with LuaLaTeX 3. How to use mcf2graph with MetaPost Minimum requirement to use mcf2graph : mpost.exe,mpost.dll,mpost.mp,plain.mp - (1) >mpost filename => output svg file - (2) >mpost -s ahangle=1 filename => output png file (600dpi) - (3) >mpost -s ahangle=11 filename => output png file (1200dpi) - (4) >mpost -s ahangle=2 filename => output eps(.mps) file - (5) >mpost -s ahangle=3 filename => output eps(.eps) file - (6) >mpost -s ahlength=1 filename => output information-aux file(for tex) - (7) >mpost -s ahlength=2 filename => output information-aux file - (for spread sheet) - (8) >mpost -s ahlength=3 filename => output library-aux file - (9) >mpost -s ahlength=5 filename => output mol file(V2000) - (10) >mpost -s ahlength=6 filename => output mol file(V3000) - (11) >mpost -s ahlength=7 filename => output report file + (1) >mcf_to_graph filename.mcf => output svg(default),png,mol,report + (2) >mpost filename.mp => output svg file + (3) >mpost -s ahangle=1 filename.mp => output png file (600dpi) + (4) >mpost -s ahangle=11 filename.mp => output png file (1200dpi) + (5) >mpost -s ahangle=2 filename.mp => output eps(.mps) file + (6) >mpost -s ahangle=3 filename.mp => output eps(.eps) file + (7) >mpost -s ahlength=5 filename.mp => output mol file(V2000) + (8) >mpost -s ahlength=6 filename.mp => output mol file(V3000) + (9) >mpost -s ahlength=7 filename.mp => output report file 4. License - mcf2graph ver 4.92 Copyright (c) 2013-2023 Akira Yamaji + mcf2graph ver 5.00 Copyright (c) 2013-2023 Akira Yamaji Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_library.mcf b/Master/texmf-dist/doc/metapost/mcf2graph/main_lib.mcf index 1902fd44efa..11e821210c8 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_library.mcf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/main_lib.mcf @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% molecular library file mcf_library.mcf by Akira Yamaji 2023.01.29 +% molecular library file main_lib.mcf by Akira Yamaji 2023.05.07 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % tag1:var1;tag2:var2;tag3:var3 ..... % first character of line "%" comment out @@ -8,16 +8,17 @@ % first character of line "*" start ext(...) % first character of line "+" start add(...) % first character of line ";" stop MCF -% Cat = Category,EN = Name,MW = Molecular weight +% CAT = CATegory,EN = Name,MW = Molecular weight %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -Cat:Category;EN:Example;MW:100.00;EXA:% +%============================================================================== +CAT:-;EN:-;MW:0;EXA:-; = sw_frame:=Atom; : <30,?6,3=?5,{1,3,5,9}=dl,{2,6,9}:N,5:/NH2,7:NH * defaultscale:=.5; - label.bot(decimal(fig_num)&":"&inf_EN,(.5w,0)); + label.bot(decimal(fig_num)&":"&EN,(.5w,0)); + defaultscale:=.3; label.bot("A2",A2) withcolor red; @@ -25,281 +26,279 @@ Cat:Category;EN:Example;MW:100.00;EXA:% label.top("A9",A9) withcolor red; ; %============================================================================== -% molecular data for mcf_example.tex EXA:1[155] EXA:2[7] EXA:*[525] -%============================================================================== -Cat:biological;EN:Adenine;MW:135.13;EXA:1 +CAT:biological;EN:Adenine;MW:135.13;EXA:1 : <30,?6,3=?5,{1,3,5,9}=dl,{2,6,9}:N,5:/NH2,7:NH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Guanine;MW:151.13;EXA:1 +CAT:biological;EN:Guanine;MW:151.13;EXA:1 : <30,?6,3=?5,{1,3,9}=dl,{2,9}:N,{6,7}:NH,5://O,1:/NH2 ; %------------------------------------------------------------------------------ -Cat:biological;EN:Cytosine;MW:111.10;EXA:1 +CAT:biological;EN:Cytosine;MW:111.10;EXA:1 : <30,?6,{4,6}=dl,4:N,3://O,2:NH,5:/NH2 ; %------------------------------------------------------------------------------ -Cat:biological;EN:Thymine;MW:126.11;EXA:1 +CAT:biological;EN:Thymine;MW:126.11;EXA:1 : <30,?6,3=dl,{2,6}:NH,{1,5}://O,4:/_ ; %------------------------------------------------------------------------------ -Cat:biological;EN:Uracil;MW:112.09;EXA:1 +CAT:biological;EN:Uracil;MW:112.09;EXA:1 : <30,?6,6=dl,{3,5}://O,{2,4}:NH ; %== Amino acid ================================================================ -Cat:biological;EN:Glycine;MW:75.07;EXA:- +CAT:biological;EN:Glycine;MW:75.07;EXA:- : <30,NH2,!2,COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Glycine;MW:75.07;EXA:- +CAT:biological;EN:Glycine;MW:75.07;EXA:- : <30,NH2,!2,COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:L-Alanine;MW:89.10;EXA:- +CAT:biological;EN:L-Alanine;MW:89.10;EXA:- : <30,NH2,!~wb,?!,COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:L-Valine;MW:117.15;EXA:- +CAT:biological;EN:L-Valine;MW:117.15;EXA:- : <30,NH2,!~wb,/?!,!,COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:L-Leucine;MW:131.16;EXA:1 +CAT:biological;EN:L-Leucine;MW:131.16;EXA:1 : <30,NH2,!~wb,/!?!,!,COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:L-Isoleucine;MW:131.16;EXA:- +CAT:biological;EN:L-Isoleucine;MW:131.16;EXA:- : <30,NH2,!~wb,/'(/*_,!2),!,COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:L-Serine;MW:105.09;EXA:- +CAT:biological;EN:L-Serine;MW:105.09;EXA:- : <30,NH2,!~wb,/!OH,!,COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:L-Threonine;MW:119.12;EXA:- +CAT:biological;EN:L-Threonine;MW:119.12;EXA:- : <30,NH2,!~wb,/'(/_,!~wf,OH),!,COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:L-Cysteine;MW:121.16;EXA:- +CAT:biological;EN:L-Cysteine;MW:121.16;EXA:- : <30,NH2,!~wb,/!SH,!,COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:L-Methionine;MW:149.21;EXA:- +CAT:biological;EN:L-Methionine;MW:149.21;EXA:- : <30,NH2,!~wb,/'(!2,S,!),!,COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:L-Phenylalanine;MW:165.19;EXA:- +CAT:biological;EN:L-Phenylalanine;MW:165.19;EXA:- : <30,NH2,!~wb,/!Ph,!,COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:L-Tyrosine;MW:181.19;EXA:- +CAT:biological;EN:L-Tyrosine;MW:181.19;EXA:- : <30,NH2,!~wb,/'(!Ph,-3:/OH),!,COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:L-Triptophan;MW:204.21;EXA:- +CAT:biological;EN:L-Triptophan;MW:204.21;EXA:- : <30,NH2,!~wb,!,COOH,@2,\,!,<24,|,?5,{2',5}=dl,2=Ph,4:NH ; %------------------------------------------------------------------------------ -Cat:biological;EN:L-Proline;MW:115.13;EXA:- +CAT:biological;EN:L-Proline;MW:115.13;EXA:- : <18,?5,3:NH,4:*/COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:L-Glutamine;MW:146.15;EXA:- +CAT:biological;EN:L-Glutamine;MW:146.15;EXA:- : <30,NH2,!~wb,!,COOH,@2,\`1,!`1,!,//O,!,NH2 ; %------------------------------------------------------------------------------ -Cat:biological;EN:L-Asparagine;MW:132.12;EXA:- +CAT:biological;EN:L-Asparagine;MW:132.12;EXA:- : <30,NH2,!~wb,/'(!,//O,!,NH2),!,COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:L-Aspartic acid;MW:133.10;EXA:- +CAT:biological;EN:L-Aspartic acid;MW:133.10;EXA:- : <30,NH2,!~wb,/!COOH,!,COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:L-Glutamic acid;MW:147.13;EXA:- +CAT:biological;EN:L-Glutamic acid;MW:147.13;EXA:- : <30,NH2,!~wb,/'(!2,COOH),!,COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:L-Lysine;MW:146.19;EXA:- +CAT:biological;EN:L-Lysine;MW:146.19;EXA:- : <30,NH2,!~wb,/'(!4,NH2),!,COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:L-Arginine;MW:174.21;EXA:- +CAT:biological;EN:L-Arginine;MW:174.21;EXA:- : <30,NH2,!~wb,!,COOH,@2,\`1,!`1,!2,NH,!,//NH,!,NH2 ; %------------------------------------------------------------------------------ -Cat:biological;EN:L-Hystidine;MW:155.16;EXA:- +CAT:biological;EN:L-Hystidine;MW:155.16;EXA:- : <30,NH2,!~wb,!,COOH,@2,\,!,|,?5,{1,3}=dl,3:N,5:NH ; %============================================================================== -Cat:biological;EN:L-DOPA;MW:197.19;EXA:- +CAT:biological;EN:L-DOPA;MW:197.19;EXA:- : <30,NH2,!~wb,!,COOH,@2,\,!,Ph,{-3,-4}:/OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Ornithine;MW:132.16;EXA:- +CAT:biological;EN:Ornithine;MW:132.16;EXA:- : <30,NH2,!~wb,/'(!3,NH2),!,COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Citrulline;MW:175.2;EXA:- +CAT:biological;EN:Citrulline;MW:175.2;EXA:- : <30,NH2,!~wb,/'(!3,NH,!,//O,!,NH2),!,COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:GABA;MW:103.12;EXA:- +CAT:biological;EN:GABA;MW:103.12;EXA:- : <30,NH2,!4,COOH ; %============================================================================== -Cat:biological;EN:Citrate;MW:192.12;EXA:- +CAT:biological;EN:Citrate;MW:192.12;EXA:- : <30,COOH,!,!2`1.2,!,COOH,@-4`1,\,COOH,4:/OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:cis-Aconitate;MW:174.11;EXA:- +CAT:biological;EN:cis-Aconitate;MW:174.11;EXA:- : <30,COOH,!2,!!,!,COOH,@-4`1,\,COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Isocitrate;MW:192.12;EXA:- +CAT:biological;EN:Isocitrate;MW:192.12;EXA:- : <30,COOH,!4,COOH,@-3,\`1,COOH,4:/OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Oxalosuccinate;MW:190.11;EXA:- +CAT:biological;EN:Oxalosuccinate;MW:190.11;EXA:- : <30,COOH,!,!2`1.2,//O,!,COOH,@-4,\`1,COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:alfa-Ketoglutarate;MW:146.1;EXA:- +CAT:biological;EN:alfa-Ketoglutarate;MW:146.1;EXA:- : <30,COOH,!3,//O,!,COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Succinate;MW:118.09;EXA:- +CAT:biological;EN:Succinate;MW:118.09;EXA:- : <30,COOH,!3,COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Fumarate;MW:116.07;EXA:- +CAT:biological;EN:Fumarate;MW:116.07;EXA:- : <30,COOH,!,!!,!,COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:L-Malate;MW:132.07;EXA:- +CAT:biological;EN:L-Malate;MW:132.07;EXA:- : <30,COOH,!3,COOH,3:/OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Oxaloacetate;MW:132.07;EXA:- +CAT:biological;EN:Oxaloacetate;MW:132.07;EXA:- : <30,COOH,!,//O,!2,COOH ; %============================================================================== -Cat:biological;EN:Glucose 1;MW:180.16;EXA:1 +CAT:biological;EN:Glucose 1;MW:180.16;EXA:1 : <30,?6,5:O,2:*/OH,{1,3}:/*OH,4:*/*OH,6:*/!OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Glucose 2;MW:180.16;EXA:1 +CAT:biological;EN:Glucose 2;MW:180.16;EXA:1 : <-30,OH,!2,*/OH,!,/*OH,!,/*OH,!,/*OH,!,//O,!,H ; %------------------------------------------------------------------------------ -Cat:biological;EN:D-Glucose;MW:180.16;EXA:1 +CAT:biological;EN:D-Glucose;MW:180.16;EXA:1 : hexose_hp,#.5,{1^$-90,2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Fructose 1;MW:180.16;EXA:1 +CAT:biological;EN:Fructose 1;MW:180.16;EXA:1 : <30,OH,!2,/*OH,!,*/OH,!,*/OH,!,//O,!2,OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Fructose 2;MW:180.16;EXA:1 +CAT:biological;EN:Fructose 2;MW:180.16;EXA:1 : <-18,?5,5:O,1^-48:*/*!OH,1^48:/OH,{2',3}:*/OH,4:/*!OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:D-Fluctose;MW:180.16;EXA:1 +CAT:biological;EN:D-Fluctose;MW:180.16;EXA:1 : Pyranose_hp,#.5,1^$-90:/OH,{2^$-90,3^$90}:/OH,{1^$90,4^$-90}:/!OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:D-Galactose;MW:180.16;EXA:1 +CAT:biological;EN:D-Galactose;MW:180.16;EXA:1 : hexose_hp,#.5,{1^$90,2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:D-Mannose;MW:180.16;EXA:1 +CAT:biological;EN:D-Mannose;MW:180.16;EXA:1 : hexose_hp,#.5,{1^$-90,2^$90,3^$90,4^$-90}:/OH,6^$90:/!OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:L-Fucose;MW:164.16;EXA:1 +CAT:biological;EN:L-Fucose;MW:164.16;EXA:1 : hexose_hp,#.5,{1^$-90,,2^$-90,3^$90,4^$90}:/OH,6^$-90:/_ ; %------------------------------------------------------------------------------ -Cat:biological;EN:D-Ribose;MW:150.13;EXA:1 +CAT:biological;EN:D-Ribose;MW:150.13;EXA:1 : Pyranose_hp,#.5,{2^$-90,3^$-90,4^$90}:/OH,1^$90:/!OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:D-Deoxyribose;MW:134.13;EXA:1 +CAT:biological;EN:D-Deoxyribose;MW:134.13;EXA:1 : Pyranose_hp,#.5,{2^$-90,4^$90}:/OH,1^$90:/!OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:D-Glucosamine;MW:179.17;EXA:1 +CAT:biological;EN:D-Glucosamine;MW:179.17;EXA:1 : hexose_hp,#.5,{1^$-90,2^$90,4^$-90}:/OH,3^$-90:/NH2,6^$90:/!OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:N-acetyl-Glucosamine;MW:221.21;EXA:1 +CAT:biological;EN:N-acetyl-Glucosamine;MW:221.21;EXA:1 : hexose_hp,#.5,{1^$-90,2^$90,4^$-90}:/OH,3^$-90>lr:/NHCO!,6^$90:/!OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Glucuronic acid;MW:194.14;EXA:1 +CAT:biological;EN:Glucuronic acid;MW:194.14;EXA:1 : hexose_hp,#.5,{1^$-90,2^$90,3^$-90,4^$-90}:/OH,6^$90:/COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Maltose;MW:342.3;EXA:1 +CAT:biological;EN:Maltose;MW:342.3;EXA:1 : hexose_hp,#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##, @4,$-50~arc_lb`1,O,$50~arc_br`1,<$0, |,hexose_hp,#.5,{2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Sucrose;MW:342.3;EXA:1 +CAT:biological;EN:Sucrose;MW:342.3;EXA:1 : hexose_hp,#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##, @4,$-50~arc_lb`1,O,$50~arc_br`1,<$0, @@ -307,205 +306,205 @@ hexose_hp,#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##, #.5,{2^$-90,3^$90}:/OH,{1^$90,4^$-90}:/!OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Lactose;MW:342.3;EXA:1 +CAT:biological;EN:Lactose;MW:342.3;EXA:1 : hexose_hp,#.5,{1^$90,2^$90,3^$-90}:/OH,6^$90:/!OH,##, @4,$0~arc_ltr,O,$0~arc_lbr, |,hexose_hp,#.5,{2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Cellobiose;MW:342.3;EXA:1 +CAT:biological;EN:Cellobiose;MW:342.3;EXA:1 : hexose_hp,#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##, @4,$0~arc_lbr,O,$0~arc_ltr, |,hexose_hp,#.5,{2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Trehalose;MW:342.3;EXA:1 +CAT:biological;EN:Trehalose;MW:342.3;EXA:1 : hexose_hp,#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##, @4,@(1,0),|,hexose_hp,#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##, ||,@4,$-37~arc_lb`3.25,O,&10~arc_br ; %============================================================================== -Cat:biological;EN:Geraniol;MW:154.25;EXA:1 +CAT:biological;EN:Geraniol;MW:154.25;EXA:1 : <30,!8,OH,{2,6}=dr,{2,6}:/_ ; %------------------------------------------------------------------------------ -Cat:biological;EN:Limonene;MW:136.24;EXA:- +CAT:biological;EN:Limonene;MW:136.24;EXA:- : <30,?6,2=dl,2:/_,@5,*\,/_,!! ; %------------------------------------------------------------------------------ -Cat:biological;EN:l-Menthol;MW:156.27;EXA:1 +CAT:biological;EN:l-Menthol;MW:156.27;EXA:1 : <30,?6,2:/*?!,5:*/_,3:*/OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Allicin;MW:162.28;EXA:1 +CAT:biological;EN:Allicin;MW:162.28;EXA:1 : <-30,!!,!2,SO,!,S,!2,!! ; %------------------------------------------------------------------------------ -Cat:biological;EN:Benzoic acid;MW:122.12;EXA:- +CAT:biological;EN:Benzoic acid;MW:122.12;EXA:- : <30,Ph,3:/COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Gallic acid;MW:170.12;EXA:- +CAT:biological;EN:Gallic acid;MW:170.12;EXA:- : <30,Ph,3:/COOH,{1,5,6}:/OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Salicylic acid;MW:138.12;EXA:- +CAT:biological;EN:Salicylic acid;MW:138.12;EXA:- : <30,Ph,3:/COOH,4:/OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Cinnamic acid;MW:148.16;EXA:- +CAT:biological;EN:Cinnamic acid;MW:148.16;EXA:- : <30,Ph,@3,\,!!,!,COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Cinnamaldehyde;MW:132.16;EXA:- +CAT:biological;EN:Cinnamaldehyde;MW:132.16;EXA:- : <30,Ph,@3,\,!!,!,CHO ; %------------------------------------------------------------------------------ -Cat:biological;EN:Caffeic acid;MW:180.16;EXA:1 +CAT:biological;EN:Caffeic acid;MW:180.16;EXA:1 : <30,Ph,{1,6}:/OH,@3,\,!!,!,COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Vanillin;MW:152.15;EXA:1 +CAT:biological;EN:Vanillin;MW:152.15;EXA:1 : <30,Ph,2:/OH,3:/O!,5:/CHO ; %------------------------------------------------------------------------------ -Cat:biological;EN:Stearic acid;MW:284.48;EXA:1 +CAT:biological;EN:Stearic acid;MW:284.48;EXA:1 : <30,!17,COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Linoleic acid;MW:280.45;EXA:1 +CAT:biological;EN:Linoleic acid;MW:280.45;EXA:1 : <30,!5,-30,-30,!,-30,-30,!7,COOH,{6,9}=dr ; %------------------------------------------------------------------------------ -Cat:biological;EN:Sphingosine;MW:299.50;EXA:1 +CAT:biological;EN:Sphingosine;MW:299.50;EXA:1 : <30,!18,OH,14=dr,-3:*/OH,-2:/*NH2 ; %------------------------------------------------------------------------------ -Cat:biological;EN:Tocopherol;MW:430.717;EXA:1 +CAT:biological;EN:Tocopherol;MW:430.717;EXA:1 : <30,Ph,3=?6,7:O,{1,2,5}:/_,8:/*_^60,6:/OH,@8,\,|,!12,{4,8}:/*_,12:/_ ; %------------------------------------------------------------------------------ -Cat:biological;EN:Thiamine;MW:265.35;EXA:1 +CAT:biological;EN:Thiamine;MW:265.35;EXA:1 : <30,Ph,4:/NH2,@3,\`1,!,<-12,?5,{-1,-4}=dl,{1,5,8}:N,11:S,{6,9}:/_, @-3,\^-12,!2,OH,8:p_^72 ; %------------------------------------------------------------------------------ -Cat:biological;EN:Riboflavin;MW:376.37;EXA:1 +CAT:biological;EN:Riboflavin;MW:376.37;EXA:1 : <30,Ph,{3,9}=?6,{8,16}=dl,{7,10,14}:N,12:NH,{11,13}://O,{1,6}:/_, @10,\`1.5,!,*/OH,!,/*OH,!,*/OH,!2,OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Nicotinic acid;MW:123.11;EXA:1 +CAT:biological;EN:Nicotinic acid;MW:123.11;EXA:1 : <30,Ph,2:N,4:/COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Nicotinamide;MW:122.12;EXA:1 +CAT:biological;EN:Nicotinamide;MW:122.12;EXA:1 : <30,Ph,2:N,4:/CONH2 ; %------------------------------------------------------------------------------ -Cat:biological;EN:Pantothenic acid;MW:219.23;EXA:1 +CAT:biological;EN:Pantothenic acid;MW:219.23;EXA:1 : <30,OH,!8,COOH,3:??,4^35:/*H,4^-20:*/OH,5://O,6:NH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Pyridoxine;MW:169.18;EXA:1 +CAT:biological;EN:Pyridoxine;MW:169.18;EXA:1 : <30,Ph,2:N,3:/_,4:/OH,{5,6}:/!OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Biotin;MW:244.31;EXA:1 +CAT:biological;EN:Biotin;MW:244.31;EXA:1 : <18,?5,4=?5,2:S,{6,8}:NH,7://O,{4^-54,5^54}:*/H, @3,\*^-12,!4,COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Folic acid;MW:441.3975;EXA:1 +CAT:biological;EN:Folic acid;MW:441.3975;EXA:1 : <30,?6,3=Ph2,1=dl,{2,7,10}:N,6:NH,5://O,1:/NH2, @9,\,!,NH,!,Ph,@-3,\,//O,!,NH,!,/*COOH,!3,COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Carotene;MW:536.8726;EXA:1 +CAT:biological;EN:Carotene;MW:536.8726;EXA:1 : <30,?6,4=dl,3:??,5:/_, @4,\,|,!18,{1,3,5,7,9,11,13,15,17}=dr,{3,7,12,16}:/_,?6,-6=dl,-5:/_,-1:?? ; %------------------------------------------------------------------------------ -Cat:biological;EN:Adrenalin;MW:183.21;EXA:1 +CAT:biological;EN:Adrenalin;MW:183.21;EXA:1 : <30,Ph,{1,6}:/OH,@4,\,*/OH,!2,NH,! ; %------------------------------------------------------------------------------ -Cat:biological;EN:Caffeine;MW:194.194;EXA:1 +CAT:biological;EN:Caffeine;MW:194.194;EXA:1 : <30,?6,3=dl,{1,5}://O,-4=?5,-3=dl,7:N,{2,6,9}:N! ; %------------------------------------------------------------------------------ -Cat:biological;EN:Nicotine;MW:162.23;EXA:1 +CAT:biological;EN:Nicotine;MW:162.23;EXA:1 : <30,Ph,2:N,@4,\,?5,8:N! ; %------------------------------------------------------------------------------ -Cat:biological;EN:Capsaicin;MW:305.418;EXA:1 +CAT:biological;EN:Capsaicin;MW:305.418;EXA:1 : <30,Ph,1:/OH,6:/O!,@4,\,!,NH,!,//O,!7,?!,-3=dl ; %------------------------------------------------------------------------------ -Cat:biological;EN:Gibberellin A3;MW:346.379;EXA:1 +CAT:biological;EN:Gibberellin A3;MW:346.379;EXA:1 : <18,?5,3=?7,5=?6[12],@8,160`1.3,&3,13=dl,6=wf,8=wb, @5,40~zf`1,O,50,//O^180,&14~zb,2:/COOH,7://_,{13,8'}:*/OH,14:*/_,{1,4}:*/H^60 ; %------------------------------------------------------------------------------ -Cat:biological;EN:Cholesterol;MW:386.664;EXA:1 +CAT:biological;EN:Cholesterol;MW:386.664;EXA:1 : <30,?6,{-4,-2}=?6,-4=?5,7=dl, 1:*/OH,{4,12}:*/_^60,{9'^60,10^180,11^-60,-1^-60}:/*H,@-1,17,/*_,!4,?! ; %------------------------------------------------------------------------------ -Cat:biological;EN:Resveratrol;MW:228.24;EXA:1 +CAT:biological;EN:Resveratrol;MW:228.24;EXA:1 : <30,Ph,@4,\,!!,!,Ph,{2,6,-3}:/OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Glutathione;MW:307.33;EXA:1 +CAT:biological;EN:Glutathione;MW:307.33;EXA:1 : <-30,COOH,!,/*NH2,!3,//O,!,NH,!,*/!SH,!,//O,!,NH,!2,COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Trenbolone;MW:270.37;EXA:1 +CAT:biological;EN:Trenbolone;MW:270.37;EXA:1 : <30,?6,{3,10}=?6,13=?5,{2,11,15}=dl,1://O,12:*/_^60,-1:/*OH,{9^60,11'^-60}:*/H ; %------------------------------------------------------------------------------ -Cat:biological;EN:Luciferin;MW:280.33;EXA:1 +CAT:biological;EN:Luciferin;MW:280.33;EXA:1 : <30,Ph,3=?5,@8,\,?5,{9,16}=dl,{9,14}:N,{7,11}:S,1:/OH,-2:*/COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Chlorophyll a;MW:893.509;EXA:1 +CAT:biological;EN:Chlorophyll a;MW:893.509;EXA:1 : <-36,#1,?5,@3,\,54,?5,@-2,\,54,?5,@-2,\,54,?5,@-2,\,&5,@6,22,70,&8,##, {4,6,8,10,14,16,18,21,23,27}=dl,@4,\`1.48~vf,Mg,&17~vb,@11,&27,@27,&23, @@ -513,179 +512,179 @@ Cat:biological;EN:Chlorophyll a;MW:893.509;EXA:1 @2,*\^-6,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_ ; %------------------------------------------------------------------------------ -Cat:biological;EN:Alizarin;MW:240.21;EXA:1 +CAT:biological;EN:Alizarin;MW:240.21;EXA:1 : <30,Ph,3=?6,-3=Ph2,{7,10}://O,{13,14}:/OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Indigo;MW:262.26;EXA:1 +CAT:biological;EN:Indigo;MW:262.26;EXA:1 : <30,Ph,3=?5,@-2,\\,?5,-3=Ph2,{7,14}:NH,{9,11}://O ; %------------------------------------------------------------------------------ -Cat:biological;EN:6,6'-dibromoindigo;MW:420.0549;EXA:1 +CAT:biological;EN:6,6'-dibromoindigo;MW:420.0549;EXA:1 : <30,Ph,3=?5,@-2,\\,?5,-3=Ph2,{7,14}:NH,{9,11}://O,{1,-2}:/Br ; %------------------------------------------------------------------------------ -Cat:biological;EN:Carminic Acid;MW:492.39;EXA:1 +CAT:biological;EN:Carminic Acid;MW:492.39;EXA:1 : <30,Ph,3=?6,-3=Ph2,{7,10}://O,{2,5,6,13}:/OH,11:/_,12:/COOH, @1,\~wb`1,?6,-5:O,{-1,-2',-3}:/*OH,-4:*/!OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Curcumin;MW:368.38;EXA:1 +CAT:biological;EN:Curcumin;MW:368.38;EXA:1 : <30,Ph,@3,\,!7,Ph,{8,13}=dr,{9,11}://O,{6,-3}:/OH,{5,-4}:/O! ; %------------------------------------------------------------------------------ -Cat:biological;EN:Berberine;MW:336.36;EXA:1 +CAT:biological;EN:Berberine;MW:336.36;EXA:1 : <30,Ph,3=Ph,-3=?6,-2=Ph2,-3=?5,8:N,8:p_^60,{-1,-3}:O,{1>vt,2}:/!OH ; %============================================================================== -Cat:biological;EN:Apigenin;MW:270.24;EXA:- +CAT:biological;EN:Apigenin;MW:270.24;EXA:- : <30,Ph,3=?6,9=dl,10:O,7://O,@9,\,Ph,{2,6,14}:/OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Luteolin;MW:286.24;EXA:- +CAT:biological;EN:Luteolin;MW:286.24;EXA:- : <30,Ph,3=?6,9=dl,10:O,7://O,@9,\,Ph,{2,6,14,15}:/OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Flavone;MW:222.24;EXA:1 +CAT:biological;EN:Flavone;MW:222.24;EXA:1 : <30,Ph,3=?6,9=dl,10:O,7://O,9:/Ph, ; %------------------------------------------------------------------------------ -Cat:biological;EN:Isoflavone;MW:222.24;EXA:- +CAT:biological;EN:Isoflavone;MW:222.24;EXA:- : <30,Ph,3=?6,9=dl,10:O,7://O,8:/Ph, ; %------------------------------------------------------------------------------ -Cat:biological;EN:Flavanone;MW:224.25;EXA:- +CAT:biological;EN:Flavanone;MW:224.25;EXA:- : <30,Ph,3=?6,10:O,7://O,9:/Ph, ; %------------------------------------------------------------------------------ -Cat:biological;EN:Flavonol;MW:238.24;EXA:1 +CAT:biological;EN:Flavonol;MW:238.24;EXA:1 : <30,Ph,3=?6,9=dl,10:O,7://O,8:/OH,9:/Ph, ; %------------------------------------------------------------------------------ -Cat:biological;EN:Cianidanol;MW:290.27;EXA:1 +CAT:biological;EN:Cianidanol;MW:290.27;EXA:1 : <30,Ph,3=?6,@8,*\,Ph,7:O,{1,5,9~zf,13,14}:/OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Quercetin;MW:302.24;EXA:1 +CAT:biological;EN:Quercetin;MW:302.24;EXA:1 : <30,Ph,3=?6,@9,\,Ph,9=dl,10:O,7://O,{2,6,8,13,14}:/OH ; %============================================================================== -Cat:biological;EN:Limonin;MW:470.518;EXA:1 +CAT:biological;EN:Limonin;MW:470.518;EXA:1 : <30,?6,{-3,-4}=?6,-5=?3,-2=wf,-1=wb,6=?5,-4=?6,-5=wf,{13,15,17,20}:O, {3,12,21}://O,{4^60,8'^60}:*/_,18:??,{1^60,5^180,16^60}:/*H, @14,\*,|,?5,{1,4}=dl,3:O ; %------------------------------------------------------------------------------ -Cat:biological;EN:Cromolyn;MW:468.37;EXA:1 +CAT:biological;EN:Cromolyn;MW:468.37;EXA:1 : <30,Ph,|,-1=?6,3=dl,1:O,4://O,2:/COOH, @$2,\,O,!2,/OH,!2,O,60,Ph,|,-5=?6,3=dl,4:O,1://O,3:/COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Emetine;MW:480.649;EXA:1 +CAT:biological;EN:Emetine;MW:480.649;EXA:1 : <30,Ph,{-4,-4}=?6,8:N,{1,6}:/O!,-2:/*!,{7^-60,12^-60}:/*H, @-3,\,!~zb,<-60,|,?6,5=dl,2:NH,-6^-60:*/H,|,-2=?6,{2,4}=dl,{-2,-3}:/O! ; %------------------------------------------------------------------------------ -Cat:biological;EN:Acronycine;MW:321.376;EXA:1 +CAT:biological;EN:Acronycine;MW:321.376;EXA:1 : <30,Ph,|,-4=?6,1:N!,4://O,-3=Ph2,-1:/O!,|,-4=?6,2=dl,4:O,3:?? ; %------------------------------------------------------------------------------ -Cat:biological;EN:Piperine;MW:285.343;EXA:1 +CAT:biological;EN:Piperine;MW:285.343;EXA:1 : <30,Ph,-1=?5,{-1,-3}:O,@4,\,!!,!,!!,!,//O,!,?6,-6:N ; %------------------------------------------------------------------------------ -Cat:biological;EN:Febrifugine;MW:301.34;EXA:1 +CAT:biological;EN:Febrifugine;MW:301.34;EXA:1 : <30,Ph,3=?6,@9,8=dl,\,!2,!~zb,?6,{7,9}:N,-5:NH,{10,12}://O,-1:*/OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Hypericin;MW:504.44;EXA:1 +CAT:biological;EN:Hypericin;MW:504.44;EXA:1 : <30,Ph,{-4,-3,11--4,16---17,19,23---24,22--29}=?6, {12,14,16,17,22',24,26,28,33,35}=dl, {7,25}://O,{13,26}:/_, {2,6,11,21,23,28}:/OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Camphor;MW:152.23;EXA:1 +CAT:biological;EN:Camphor;MW:152.23;EXA:1 : #1,15,-30,90,90,30,##,&1,@2,0~si_`1.6,&5,{-1^45,-1^-65,5^-45}:/_,4://O ; %------------------------------------------------------------------------------ -Cat:biological;EN:Sparteine;MW:234.3803;EXA:1 +CAT:biological;EN:Sparteine;MW:234.3803;EXA:1 : <30,?6,3=?6,9=wf,10=wb,@8,#1,60,60,N,60,##,&10,-3=?6,3:N,{4^60,11'^-60}:*/H ; %------------------------------------------------------------------------------ -Cat:biological;EN:Mitomycine C;MW:334.332;EXA:1 +CAT:biological;EN:Mitomycine C;MW:334.332;EXA:1 : <30,?6,{3,6}=dl,{2,5}://O,1:/_,-4=?5,-3:N, 6:/NH2,,-3=?5,-2=?3,-1=wb,-2=wf,-1:NH,8:/*O!^35,@$9,\,!,O,60,//O,!,NH2 ; %------------------------------------------------------------------------------ -Cat:biological;EN:Podophyllotoxin;MW:414.41;EXA:1 +CAT:biological;EN:Podophyllotoxin;MW:414.41;EXA:1 : <0,?5,{2,5}:O,-3=Ph2,-3=?6,-3=?5,-2:O,-1=wb,-3://O, @10,\*,Ph,{-2,-3,-4}:/O!,13:/*OH,{11^-60,12'^60}:*/H ; %------------------------------------------------------------------------------ -Cat:biological;EN:Warfarin;MW:308.333;EXA:1 +CAT:biological;EN:Warfarin;MW:308.333;EXA:1 : <30,Ph,3=?6,8=dl,10:O,7:/OH,9://O,@8,\,/Ph`1,60,!,//O,! ; %------------------------------------------------------------------------------ -Cat:biological;EN:Genistein;MW:270.24;EXA:1 +CAT:biological;EN:Genistein;MW:270.24;EXA:1 : <30,Ph,3=?6,9=dl,10:O,{2,6}:/OH,7://O,@8,\,Ph,-3:/OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Baicalein;MW:270.24;EXA:1 +CAT:biological;EN:Baicalein;MW:270.24;EXA:1 : <30,Ph,3=?6,9=dl,10:O,{1,2,6}:/OH,7://O,@8,\,Ph ; %------------------------------------------------------------------------------ -Cat:biological;EN:Reserpine;MW:608.688;EXA:1 +CAT:biological;EN:Reserpine;MW:608.688;EXA:1 : <54,Ph,-4=?5,{-2,-4,-3}=?6,9=dl,11:N,7:NH,{10'^-60,15^-60,16^60}:/*H, @20,*\,O,!,//O,!,Ph,{-2,-3,-4,1,19~zf>rl}:/O!,18:*/COO!>lr ; %------------------------------------------------------------------------------ -Cat:biological;EN:Rotenone;MW:394.423;EXA:1 +CAT:biological;EN:Rotenone;MW:394.423;EXA:1 : <-60,?5,{-3,-2,-3,-4}=?6,{3',7,9,17',-2,-4}=dl, {2,13,16}:O,10://O,{11^-60,12^60}:*/H,{-2,-3}:/O!,@1,*\,/_,!! ; %------------------------------------------------------------------------------ -Cat:biological;EN:Pyrethrin I;MW:328.452;EXA:1 +CAT:biological;EN:Pyrethrin I;MW:328.452;EXA:1 : <30,?3,{3^35,3'^-35}:*/_,@1,*\,!!,?!, @2,\*,//O,!,O,-36~zb,|,?5,-2=dl,-1:/_,-3://O,@-2,\,!4,{-1,-3}=dl ; %------------------------------------------------------------------------------ -Cat:biological;EN:Oseltamivir;MW:312.40;EXA:1 +CAT:biological;EN:Oseltamivir;MW:312.40;EXA:1 : <30,?6,3=dl,6:*/NH2,@1,\*,NH,!,//O,!,@2,*\,O,!,/!,!2,@4,\,//O,!,O,!2 ; %------------------------------------------------------------------------------ -Cat:biological;EN:Paclitaxel;MW:853.918;EXA:1 +CAT:biological;EN:Paclitaxel;MW:853.918;EXA:1 : ?6,5=dl,@3,#1,36,45,45,45,45,##,&5,-4=?6,-4=?4,-1=wb,-3=wf,-1:O, 4:??,6:/_,{3^-60,15}:*/OH,8:/*H^-60,9:*/_^60,10://O, @@ -693,353 +692,353 @@ Cat:biological;EN:Paclitaxel;MW:853.918;EXA:1 @7,\*,O,-45,//O,60,Ph,{11>rl,12'^-15>lr}:*/OCO! ; %------------------------------------------------------------------------------ -Cat:biological;EN:Mevastatin;MW:390.52;EXA:1 +CAT:biological;EN:Mevastatin;MW:390.52;EXA:1 : <30,?6,2=dl,4:*/H^60,-4=?6,-4=dl,9:*/_, @10,*\,!,60~wb,?6,6:O,-2://O,-4:/*OH,@5,\*,O,60,//O,!,*/_,!2 ; %------------------------------------------------------------------------------ -Cat:biological;EN:Sesamine;MW:354.35;EXA:1 +CAT:biological;EN:Sesamine;MW:354.35;EXA:1 : <54,?5,1=?5,{4,7}:O,{1^-54,2^54}:*/H,{5,8}:*/'(Ph,4=?5,7:O,9:O)^-12 ; %------------------------------------------------------------------------------ -Cat:biological;EN:Morphine;MW:285.343;EXA:1 +CAT:biological;EN:Morphine;MW:285.343;EXA:1 : <30,Ph,{2,-4}=?6,1---12=?5,-1:O,-1=zb, @7,60~wf`0.75,70~si_`1.3,45,N!,&9~wb,15=dl,6:/OH,8^180:*/H,12:/*OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Quinine;MW:324.424;EXA:1 +CAT:biological;EN:Quinine;MW:324.424;EXA:1 : <30,Ph,3=Ph,7:N,6:/O!, @10,\,*/OH,/*H^-60,!,|,?6,2:N,1:*/H^60,@4,*\,!!,@2,165~zf,60,&5~zb ; %------------------------------------------------------------------------------ -Cat:biological;EN:Atoropin;MW:289.375;EXA:1 +CAT:biological;EN:Atoropin;MW:289.375;EXA:1 : <30,O,!,//O,!2,Ph,@$1,\~zb^-60,|,?7`1.1,@6,*\^190`1.25,N!,&3~wb,$3:/!OH~wv ; %------------------------------------------------------------------------------ -Cat:biological;EN:Colchicine;MW:399.443;EXA:1 +CAT:biological;EN:Colchicine;MW:399.443;EXA:1 : <30,Ph,{1,2,6}:/O!,{-4,-5}=?7,{-1,-4,-6}=dl,-2://O,-3:/O!,9:/NHCO! ; %------------------------------------------------------------------------------ -Cat:biological;EN:Lycorine;MW:287.315;EXA:1 +CAT:biological;EN:Lycorine;MW:287.315;EXA:1 : <30,Ph,{-4,-2}=?6,{6,9--12}=?5,13=dl,8:N,{15,17}:O, {9'^180,10^60}:*/H,{13,14'}:*/OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Ibotenic acid;MW:158.113;EXA:1 +CAT:biological;EN:Ibotenic acid;MW:158.113;EXA:1 : <18,?5,4=dl,3:O,2:NH,1://O,@4,-24,/NH2,!COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Illudin S;MW:264.3;EXA:1 +CAT:biological;EN:Illudin S;MW:264.3;EXA:1 : <30,?6,3=?5,6:**?3,{4,7}=dl,2://O,5:/_, {1^35,8^35}:*/_,{1'^-35,9}:*/OH,8:/*!OH^-35 ; %------------------------------------------------------------------------------ -Cat:biological;EN:Muscarine;MW:174.26;EXA:1 +CAT:biological;EN:Muscarine;MW:174.26;EXA:1 : <18,?5,2:O,1:*/_,5:/*OH,@3,*\,48,N,??,p_^180,! ; %------------------------------------------------------------------------------ -Cat:biological;EN:Psilocybin;MW:284.248;EXA:1 +CAT:biological;EN:Psilocybin;MW:284.248;EXA:1 : <30,Ph,3=?5,8=dl,9:NH,@2,\,O,-60,P,//O^-45,/OH^45,90,OH,@7,\,!,-60,N?! ; %------------------------------------------------------------------------------ -Cat:biological;EN:Tetrodotoxine;MW:319.27;EXA:1 +CAT:biological;EN:Tetrodotoxine;MW:319.27;EXA:1 : #1,<60,-90,60,-30`1.15,150,60,&1,@3,-135,60,-30`1.15,150,&4, @10,\,O,60`1.33,60,&($3)~si_,@8,-15~si_,O,&12,##, @9,45,-60,OH,1^120://NH,{5~zf^-15,7,9^-75,12,13~zf}:/OH,2:NH,6^180:NH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Aflatoxin B1;MW:312.27;EXA:1 +CAT:biological;EN:Aflatoxin B1;MW:312.27;EXA:1 : <30,Ph,6=?6,-2=?5,4=?5,-2=?5,{-2,10}=dl,{7,14,17}:O, 2:/O!,{8,11}://O,{15^-54,16^54}:*/H ; %------------------------------------------------------------------------------ -Cat:biological;EN:Aflatoxin B2;MW:314.3;EXA:- +CAT:biological;EN:Aflatoxin B2;MW:314.3;EXA:- : <30,Ph,6=?6,-2=?5,4=?5,-2=?5,10=dl,{7,14,17}:O, 2:/O!,{8,11}://O,{15^-54,16^54}:*/H ; %------------------------------------------------------------------------------ -Cat:biological;EN:Aflatoxin G1;MW:328.27;EXA:2 +CAT:biological;EN:Aflatoxin G1;MW:328.27;EXA:2 : <30,Ph,6=?6,-2=?6,4=?5,-2=?5,{-2,10}=dl,{7,12,15,18}:O, 2:/O!,{8,11}://O,{16^-54,17^54}:*/H ; %------------------------------------------------------------------------------ -Cat:biological;EN:Aflatoxin G2;MW:330.29;EXA:- +CAT:biological;EN:Aflatoxin G2;MW:330.29;EXA:- : <30,Ph,6=?6,-2=?6,4=?5,-2=?5,10=dl,{7,12,15,18}:O, 2:/O!,{8,11}://O,{16^-54,17^54}:*/H ; %------------------------------------------------------------------------------ -Cat:biological;EN:Aflatoxin M1;MW:328.3;EXA:- +CAT:biological;EN:Aflatoxin M1;MW:328.3;EXA:- : <30,Ph,6=?6,-2=?5,4=?5,-2=?5,{-2,10}=dl,{7,14,17}:O, 2:/O!,{8,11}://O,15^-54:*/H,16^54:*/OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Aflatoxin M2;MW:330.29;EXA:- +CAT:biological;EN:Aflatoxin M2;MW:330.29;EXA:- : <30,Ph,6=?6,-2=?5,4=?5,-2=?5,10=dl,{7,14,17}:O, 2:/O!,{8,11}://O,15^-54:*/H,16^54:*/OH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Ochratoxin A;MW:403.813;EXA:1 +CAT:biological;EN:Ochratoxin A;MW:403.813;EXA:1 : <30,Ph,@4,\,!,/*COOH,!`1.2,NH,!`1.2,//O,!, Ph,-2:/Cl,-5:/OH,-4=?6,-3:O,-2:*/_,-4://O ; %------------------------------------------------------------------------------ -Cat:biological;EN:Deoxynivalenol;MW:296.32;EXA:1 +CAT:biological;EN:Deoxynivalenol;MW:296.32;EXA:1 : <30,?6,3=?6,5=dl,1://O,6:/_,-1:O,{4'^60,-2}:*/H,7^30:*/_,@7,72`.9,80`1.3,&9, @8,?3,-3=wf_,-1=si_,-1:O,{2,12^18}:/*OH,3:/*!OH^-60`1 ; %------------------------------------------------------------------------------ -Cat:biological;EN:Patulin;MW:154.12;EXA:1 +CAT:biological;EN:Patulin;MW:154.12;EXA:1 : <30,?6,3=?5,{2,10}=dl,{6,7}:O,5:/OH,8://O ; %------------------------------------------------------------------------------ -Cat:biological;EN:Citrinin;MW:250.247;EXA:1 +CAT:biological;EN:Citrinin;MW:250.247;EXA:1 : <30,?6,3=?6,{2,5,11}=dl,9:O,1://O,2:/_,{7,8'}:*/_,5:/OH,6:/COOH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Zearalenone;MW:318.364;EXA:1 +CAT:biological;EN:Zearalenone;MW:318.364;EXA:1 : <30,Ph,@3,#1,\,!5,60,60,!4,&4,##,{1,5,8}=dl,17:O,16:*/_,{1,5}:/OH,{12,18}://O ; %------------------------------------------------------------------------------ -Cat:biological;EN:Fumonisin B1;MW:721.83;EXA:1 +CAT:biological;EN:Fumonisin B1;MW:721.83;EXA:1 : <30,!19,@6,*\,O,!,//O,!2,/COOH,!2,COOH,@7,\*`1.2,O,!,//O,!2,/COOH,!2,COOH, {5,9}:/*_,{11,16,18'}:*/OH,19:/*NH2 ; %============================================================================== -Cat:synthetic;EN:Benzene;MW:78.11;EXA:- +CAT:synthetic;EN:Benzene;MW:78.11;EXA:- : <30,Ph ; %------------------------------------------------------------------------------ -Cat:synthetic;EN:Phenol;MW:94.11;EXA:- +CAT:synthetic;EN:Phenol;MW:94.11;EXA:- : <30,Ph,3:/OH ; %------------------------------------------------------------------------------ -Cat:synthetic;EN:Aniline;MW:93.13;EXA:- +CAT:synthetic;EN:Aniline;MW:93.13;EXA:- : <30,Ph,3:/NH2 ; %------------------------------------------------------------------------------ -Cat:synthetic;EN:Picric acid;MW:229.10;EXA:- +CAT:synthetic;EN:Picric acid;MW:229.10;EXA:- : <30,Ph,{1,3,5}:/NO2,2:/OH ; %------------------------------------------------------------------------------ -Cat:synthetic;EN:Hexaphenylbenzene;MW:534.6876;EXA:1 +CAT:synthetic;EN:Hexaphenylbenzene;MW:534.6876;EXA:1 : <30,Ph,{1,2,3,4,5,6}:/Ph ; %============================================================================== -Cat:synthetic;EN:Naphthalene;MW:128.17;EXA:- +CAT:synthetic;EN:Naphthalene;MW:128.17;EXA:- : <30,Ph,3=Ph ; %------------------------------------------------------------------------------ -Cat:synthetic;EN:Anthracene;MW:178.23;EXA:- +CAT:synthetic;EN:Anthracene;MW:178.23;EXA:- : <30,Ph,{3,6}=Ph ; %------------------------------------------------------------------------------ -Cat:synthetic;EN:Phenanthrene;MW:178.23;EXA:- +CAT:synthetic;EN:Phenanthrene;MW:178.23;EXA:- : <30,Ph,{4,6}=Ph ; %------------------------------------------------------------------------------ -Cat:synthetic;EN:Naphthacene;MW:228.3;EXA:- +CAT:synthetic;EN:Naphthacene;MW:228.3;EXA:- : <30,Ph,{6,3,-3}=Ph ; %------------------------------------------------------------------------------ -Cat:synthetic;EN:Chrysene;MW:228.3;EXA:- +CAT:synthetic;EN:Chrysene;MW:228.3;EXA:- : <30,Ph2,{6,4,-4}=Ph ; %------------------------------------------------------------------------------ -Cat:synthetic;EN:Pyrene;MW:202.25;EXA:- +CAT:synthetic;EN:Pyrene;MW:202.25;EXA:- : <30,Ph2,{6,4}=Ph,16---7=?6,-2=dl ; %------------------------------------------------------------------------------ -Cat:synthetic;EN:Coronene;MW:300.35;EXA:1 +CAT:synthetic;EN:Coronene;MW:300.35;EXA:1 : <30,Ph,{1,11--2,15--3,19--4,23--5,27---7}=?6,{9,12,14,17,20,22,25,28,30}=dl ; %------------------------------------------------------------------------------ -Cat:synthetic;EN:Kekulene;MW:600.7;EXA:1 +CAT:synthetic;EN:Kekulene;MW:600.7;EXA:1 : <30,?6,{3,-3,-2,-3,-2,-3,-2,-3,-2,-3,-2----5,5---- -4}=?6, {1,5',7,9,11,13,17,19,21,23,27,29,31,33,37,39,41,43,47,49,51,53,57,60}=dl ; %============================================================================== -Cat:synthetic;EN:12-Crown-4;MW:176.21;EXA:- +CAT:synthetic;EN:12-Crown-4;MW:176.21;EXA:- : <-180,O,30,60,60,O,-30,60,60,O,-30,60,60,O,-30,60,&1 ; %------------------------------------------------------------------------------ -Cat:synthetic;EN:15-Crown-5;MW:220.26;EXA:2 +CAT:synthetic;EN:15-Crown-5;MW:220.26;EXA:2 : <-180,O,48,60,60,O,-48,60,60,O,-48,60,60,O,-48,60,60,O,-48,60,&1 ; %------------------------------------------------------------------------------ -Cat:synthetic;EN:18-Crown-6;MW:264.32;EXA:1 +CAT:synthetic;EN:18-Crown-6;MW:264.32;EXA:1 : <-180,O,60,60,60,O,-60,60,60,O,-60,60,60,O,-60,60,60,O,-60,60,60,O,-60,60,&1 ; %============================================================================== -Cat:synthetic;EN:Porphyrin;MW:310.4;EXA:1 +CAT:synthetic;EN:Porphyrin;MW:310.4;EXA:1 : <9,#1,?5,@3,\,54,?5,@-2,\,54,?5,@-2,\,54,?5,@-2,\,&5,##, {1,4,6,8,10,14,16,18,21,23,27}=dl,{4,17}:N,{11,23}:NH ; %------------------------------------------------------------------------------ -Cat:synthetic;EN:Sulflower;MW:448.69;EXA:1 +CAT:synthetic;EN:Sulflower;MW:448.69;EXA:1 : <67.5,?8,{1,3,5,7}=?5,@11,30`1.15,&12,@14,30`1.15,&15, @17,30`1.15,&18,@20,30`1.15,&9,{9,12,13,16,17,20,21,24}=dl, {10,13,16,19,21,22,23,24}:S ; %------------------------------------------------------------------------------ -Cat:synthetic;EN:Arsphenamine x5;MW:915.2;EXA:1 +CAT:synthetic;EN:Arsphenamine x5;MW:915.2;EXA:1 : <18,?5,{1,2,3,4,5}:As,{1,2,3,4,5}:/'(Ph,3:/NH2,4:/OH) ; %------------------------------------------------------------------------------ -Cat:synthetic;EN:Melamine;MW:126.12;EXA:1 +CAT:synthetic;EN:Melamine;MW:126.12;EXA:1 : <30,Ph,{2,4,6}:N,{1,3,5}:/NH2 ; %============================================================================== -Cat:synthetic;EN:Tartrazine;MW:534.3;EXA:1 +CAT:synthetic;EN:Tartrazine;MW:534.3;EXA:1 : <30,Ph,1:/SO3Na,@4,\,N,!!,N,!,<-12,?5,{-2,-5}=dl,{-2,-3}:N,-1:/COONa,-4:/OH, @-3,-12,Ph,-3:/SO3Na ; %------------------------------------------------------------------------------ -Cat:synthetic;EN:Erythrosine;MW:835.9;EXA:1 +CAT:synthetic;EN:Erythrosine;MW:835.9;EXA:1 : <30,Ph,{3,9}=?6,{8,13,16}=dl,10:O,-2://O,{1,5,12,14}:/I,@7,\,Ph,-1:/COOH,6:/OH ; %------------------------------------------------------------------------------ -Cat:synthetic;EN:Sudan red 1;MW:248.28;EXA:1 +CAT:synthetic;EN:Sudan red 1;MW:248.28;EXA:1 : <30,Ph,1=Ph,4:/OH,@3,\,N,!!,N,!,Ph ; %------------------------------------------------------------------------------ -Cat:synthetic;EN:Basic blue 1;MW:319.86;EXA: +CAT:synthetic;EN:Basic blue 1;MW:319.86;EXA:- : <30,Ph,3=Ph,6=Ph,2:S,5:N,{8,13}:/N?!,2:p_,@2,@(3.5,1.5),Cl,n_^15 ; %------------------------------------------------------------------------------ -Cat:synthetic;EN:Disperse violet 1;MW:238.25;EXA:1 +CAT:synthetic;EN:Disperse violet 1;MW:238.25;EXA:1 : <30,Ph,3=?6,-3=dr,9=Ph,{7,10}://O,{-1,-4}:/NH2 ; %------------------------------------------------------------------------------ -Cat:synthetic;EN:Vat blue 1;MW:262.27;EXA:1 +CAT:synthetic;EN:Vat blue 1;MW:262.27;EXA:1 : <30,Ph,3=?5,@8,\\,?5,-3=dr,-3=Ph,{7,14}:NH,{9,11}://O ; %============================================================================== -Cat:antibiotics;EN:Amoxicillin;MW:365.4042;EXA:1 +CAT:antibiotics;EN:Amoxicillin;MW:365.4042;EXA:1 : <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, @4,*\^15,NH,!,//O,!,*/NH2,!,Ph,-3:/OH ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Ampicillin;MW:349.405;EXA:1 +CAT:antibiotics;EN:Ampicillin;MW:349.405;EXA:1 : <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, @4,*\^15,NH,!,//O,!,/*NH2,!,Ph ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Penicillin G;MW:334.4;EXA:1 +CAT:antibiotics;EN:Penicillin G;MW:334.4;EXA:1 : <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, @4,*\^15,NH,!,//O,!2,Ph ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Penicillin V;MW:350.3895;EXA:1 +CAT:antibiotics;EN:Penicillin V;MW:350.3895;EXA:1 : <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, @4,*\^15,NH,!,//O,!2,O,!,Ph ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Mecillinam;MW:325.4264;EXA:1 +CAT:antibiotics;EN:Mecillinam;MW:325.4264;EXA:1 : <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, @4,*\^15,N,!!,!,?7,-7:N ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Nafcillin;MW:414.4748;EXA:1 +CAT:antibiotics;EN:Nafcillin;MW:414.4748;EXA:1 : <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, @4,*\^15,NH,!,//O,!,Ph,-2=Ph,-9:/O!2 ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Oxacillin;MW:401.4363;EXA:1 +CAT:antibiotics;EN:Oxacillin;MW:401.4363;EXA:1 : <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, @4,*\^15,NH,!,//O,!,<-24,?5,{-2,-5}=dl,-2:N,-3:O,-4:/_,@-1,-24,Ph ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Cloxacillin;MW:435.8813;EXA:1 +CAT:antibiotics;EN:Cloxacillin;MW:435.8813;EXA:1 : <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, @4,*\^15,NH,!,//O,!,<-24,?5,{-2,-5}=dl,-2:N,-3:O,-4:/_,@-1,-24,Ph,-5:/Cl ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Dicloxacillin;MW:470.3264;EXA:1 +CAT:antibiotics;EN:Dicloxacillin;MW:470.3264;EXA:1 : <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, @4,*\^15,NH,!,//O,!,<-24,?5,{-2,-5}=dl,-2:N,-3:O,-4:/_, @-1,-24,Ph,{-1,-5}:/Cl ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Cefalexin;MW:347.3889;EXA:1 +CAT:antibiotics;EN:Cefalexin;MW:347.3889;EXA:1 : <45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1://O^15,5:/*COOH,6:/_, @4,*\^15,NH,!,//O,!,*/NH2,!,Ph ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Cefalonium;MW:458.5107;EXA:1 +CAT:antibiotics;EN:Cefalonium;MW:458.5107;EXA:1 : <45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1://O^15,@5,\*,//O,!,O,n_^40, @4,*\^15,NH,!,//O,!2,?5,{-1,-3}=dl,-4:S, @6,\,!,|,Ph,1:N,1:p_^180,@4,\,//O,!,NH2 ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Cefazorin;MW:454.51;EXA:1 +CAT:antibiotics;EN:Cefazorin;MW:454.51;EXA:1 : <45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1://O^15,5:/*COOH, @4,*\^15,NH,!,//O,!2,?5,{-2,-4}=dl,{-1,-2,-3,-5}:N, @6,\,!,S,!,?5,{-3,-5}=dl,-1:S,-2:/_,{-3,-4}:N ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Cefoperazone;MW:645.67;EXA:1 +CAT:antibiotics;EN:Cefoperazone;MW:645.67;EXA:1 : <45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1://O^15,5:/*COOH, @4,*\^15,NH,!,//O,!2,NH,!,//O,!,?6,{-3,-6}:N,{-4,-5}://O,-3:/!, @@ -1047,46 +1046,46 @@ Cat:antibiotics;EN:Cefoperazone;MW:645.67;EXA:1 @11,\*,Ph,-3:/OH ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Cefquinome;MW:528.6;EXA:1 +CAT:antibiotics;EN:Cefquinome;MW:528.6;EXA:1 : <45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1://O^15,@5,\*,//O,!,O,n_^40, @4,*\^15,NH,!,//O,!,//'(N,!,O,!),!,?5,{-2,-5}=dl,-3:S,-1:N,-2:/NH2, @6,\,!,Ph,-2=?6,-10:N,-10:p_^180 ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Ceftiofur;MW:523.5626;EXA:- +CAT:antibiotics;EN:Ceftiofur;MW:523.5626;EXA:- : <45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1://O^15,5:/*COOH, @4,*\^15,NH,!,//O,!,//'(N,!,O,!),!,?5,{-2,-5}=dl,-3:S,-1:N,-2:/NH2, @6,\,!,S,!,//O,!,?5,{-1,-3}=dl,-4:O ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Cefuroxime;MW:424.3852;EXA:1 +CAT:antibiotics;EN:Cefuroxime;MW:424.3852;EXA:1 : <45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1://O^15,5:/*COOH, @4,*\^15,NH,!,//O,!,//'(N,!,O,!),!,?5,{-1,-3}=dl,-4:O,@6,\,!,O,!,//O,!,NH2 ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Apramycin;MW:539.58;EXA:1 +CAT:antibiotics;EN:Apramycin;MW:539.58;EXA:1 : <30,?6,-4=?6,{2,10}:O,@1,\*,O,60~zb,?6,@9,\*,O,-60~zb,?6,-5:O, {7,13,14',-1',-2}:*/OH,{6',15,17,-3'}:*/NH2,8:*/NH!^-20, -4:*/!OH,{3'^-60,4^60}:*/H ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Gentamycin;MW:477.596;EXA:1 +CAT:antibiotics;EN:Gentamycin;MW:477.596;EXA:1 : <-30,?6,@1,\*,O,0~zb,?6,-5:O,@5,\*,O,0~zb,?6,-5:O,{2,4,20'}:*/NH2,6:*/OH, 11:*/OH^-35,11:/*_^35,12:*/NH!,13:/*OH,17:/'(*/_,!NH!) ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Kanamycin;MW:484.499;EXA:1 +CAT:antibiotics;EN:Kanamycin;MW:484.499;EXA:1 : <-30,?6,@1,\*,O,0~zb,?6,-5:O,@5,\,O,0,?6,-5:O, {2,4,12}:*/NH2,{6',11,13,18,19',20}:/*OH,10:*/!OH,17:*/!NH2 ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Neomycin;MW:614.644;EXA:1 +CAT:antibiotics;EN:Neomycin;MW:614.644;EXA:1 : <30,?6,3:O,2:/*!NH2,{1,6'}:*/OH,5:*/NH2, @4,*\,O,!~wb,?6,{-3,-5^15}:/*NH2,-2:*/OH^-15, @@ -1094,40 +1093,40 @@ Cat:antibiotics;EN:Neomycin;MW:614.644;EXA:1 @-2,\*^-24,O,-60~zb,?6,-5:O,-1:/*NH2,{-2,-3'}:*/OH,-4:/*!NH2>60 ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Streptmycin;MW:581.574;EXA:1 +CAT:antibiotics;EN:Streptmycin;MW:581.574;EXA:1 : <54,?5,3:O,4:/*_,5:/OH^45,@1,\*,O,-24~wb,?6,-5:O,@2,*\,O,24~zb,?6, @5,-48,!!,O,{10,11',15,16',18'}:*/OH,9:/*!OH,12:*/NH!, @17,*\^-18,NH,!,//NH,!,NH2,@19,*\,NH,!,//NH,!,NH2 ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Streptmycin_H2O;MW:599.574;EXA:- +CAT:antibiotics;EN:Streptmycin_H2O;MW:599.574;EXA:- : <54,?5,3:O,4:/*_,5:/OH^60,@1,\*,O,-24~wb,?6,-5:O,@2,*\,O,24~zb,?6, @5,-18,/OH^15,45,OH,{10,11',15,16',18'}:*/OH,9:/*!OH,12:*/NH!, @17,*\^-18,NH,!,//NH,!,NH2,@19,*\,NH,!,//NH,!,NH2 ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:dihydro-Streptmycin;MW:583.574;EXA:1 +CAT:antibiotics;EN:dihydro-Streptmycin;MW:583.574;EXA:1 : <54,?5,3:O,4:/*_,5:/!OH^-48,5:/*OH^35,@1,\*,O,-24~wb,?6,-5:O,@2,*\,O,24~zb,?6, {10,11',15,16',18'}:*/OH,9:/*!OH,12:*/NH!, @17,*\^-18,NH,!,//NH,!,NH2,@19,*\,NH,!,//NH,!,NH2 ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Spectinomycin;MW:332.35;EXA:1 +CAT:antibiotics;EN:Spectinomycin;MW:332.35;EXA:1 : <30,?6,{3,9}=?6,7=zf,11=wb,{7,10,14}:O,9^60:*/H,11://O,{1,5',8^-60}:*/OH, 13:/*_,{2,6}:*/NH! ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Tobramycin;MW:467.51;EXA:1 +CAT:antibiotics;EN:Tobramycin;MW:467.51;EXA:1 : <-30,?6,@1,\*,O,0~zb,?6,-5:O,@5,\,O,0,?6,-5:O, {2,4,12,20'}:*/NH2,{6',11,13,18}:/*OH,10:*/!OH,17:*/!NH2 ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Spiramycin;MW:843.1;EXA:1 +CAT:antibiotics;EN:Spiramycin;MW:843.1;EXA:1 : <-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, {12,14}=dl,2:O,{1,10^-30}:/*_,5:/*OH,3://O,6:/*O!>vt, @@ -1137,7 +1136,7 @@ Cat:antibiotics;EN:Spiramycin;MW:843.1;EXA:1 @8,\*,!,!!,O ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Neospiramycin;MW:698.9;EXA:1 +CAT:antibiotics;EN:Neospiramycin;MW:698.9;EXA:1 : <-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, {12,14}=dl,2:O,{1,10^-30}:/*_,5:/*OH,3://O,6:/*O!>vt, @@ -1146,7 +1145,7 @@ Cat:antibiotics;EN:Neospiramycin;MW:698.9;EXA:1 @8,\*,!,!!,O ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Josamycin;MW:827.995;EXA:1 +CAT:antibiotics;EN:Josamycin;MW:827.995;EXA:1 : <-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, {12,14}=dl,2:O,1:/*_,3://O,10:/*_,6:/*O!>vt,-6:/*OH, @@ -1157,7 +1156,7 @@ Cat:antibiotics;EN:Josamycin;MW:827.995;EXA:1 @8,\*,!,!!,O ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Leucomycin A5;MW:771.942;EXA:1 +CAT:antibiotics;EN:Leucomycin A5;MW:771.942;EXA:1 : <-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, {12,14}=dl,2:O,1:/*_,3://O,10:/*_,6:/*O!>vt,-6:/*OH,5:/*OH, @@ -1167,7 +1166,7 @@ Cat:antibiotics;EN:Leucomycin A5;MW:771.942;EXA:1 @8,\*,!,!!,O ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Erythromycin;MW:733.93;EXA:1 +CAT:antibiotics;EN:Erythromycin;MW:733.93;EXA:1 : <30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1, 14:O,13:/*Et,{1,9}://O,{2',4,6^-35,8,10',12^35}:/*_, @@ -1176,7 +1175,7 @@ Cat:antibiotics;EN:Erythromycin;MW:733.93;EXA:1 @$5,\*^30`1.7,O,!~zb,|,?6`.7,6:O,#.5,5:/*_,2:*/OH,3:/*N?! ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Emamectine;MW:886.133;EXA:1 +CAT:antibiotics;EN:Emamectine;MW:886.133;EXA:1 : <24,?6,6=?5,3=dl,9:O,2:*/OH,3:/_,6:/*OH^-60, @5,#1.04,6,//O,-60,O,60~wb,60,-60,60~wf,60,-60,60,60,60,-60,60,##,&7, @@ -1186,7 +1185,7 @@ Cat:antibiotics;EN:Emamectine;MW:886.133;EXA:1 @-3,\,O,60,?6`.7,-5:O,#.5,-4:*/_,-3:/*NH!,-2:*/O! ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Spinosad;MW:731.968;EXA:2 +CAT:antibiotics;EN:Spinosad;MW:731.968;EXA:2 : <30,#1,<-120,60,60,-60,60,60,60,-60,60,60,60,-60,&1,##, 5=?5,-1=dl,{-2^60,-3^-35}:/*H,-3=?6,-4=dl, @@ -1195,7 +1194,7 @@ Cat:antibiotics;EN:Spinosad;MW:731.968;EXA:2 @9,\*,O,!~zb,|,?6`.7,6:O,#.5,5:/*_,4:*/N?! ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Natamycin;MW:665.733;EXA:1 +CAT:antibiotics;EN:Natamycin;MW:665.733;EXA:1 : <-90,#1,60,60,-60,60,-60,60,-60,60,-60,60,60,60,O,-60, 60,60,-60,60,-60,60,-60,60,60,-60,&1,##,12--13=?6, @@ -1204,7 +1203,7 @@ Cat:antibiotics;EN:Natamycin;MW:665.733;EXA:1 @10,*\^15,O,90,?6`.7,-1:O,#.5,{-3,-5'}:*/OH,-4:/*NH2,-2:/*_ ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Tylocin;MW:916.10;EXA:1 +CAT:antibiotics;EN:Tylocin;MW:916.10;EXA:1 : <-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, {12,14}=dl,2:O,1:/*!,5:/*OH,3://O,10:/*_,6:/*_,-6://O,-3:/_, @@ -1214,7 +1213,7 @@ Cat:antibiotics;EN:Tylocin;MW:916.10;EXA:1 @8,\*,!,!!,O ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Tilmicosin;MW:869.133;EXA:1 +CAT:antibiotics;EN:Tilmicosin;MW:869.133;EXA:1 : <-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, {12,14}=dl,2:O,1:/*!,5:/*OH,{3,11}://O,{6,10}:/*_,14:/_, @@ -1223,7 +1222,7 @@ Cat:antibiotics;EN:Tilmicosin;MW:869.133;EXA:1 @8,\*,!2,?6`.7,-6:N,#.5,{-2,-4}:*/_ ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Mirosamicin;MW:727.8791;EXA:1 +CAT:antibiotics;EN:Mirosamicin;MW:727.8791;EXA:1 : <-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, @8,\*,O,0,?6`.7,-5:O,#.5,-2:*/N?!,-1:/*OH,-4:*/_,##, @@ -1231,38 +1230,38 @@ Cat:antibiotics;EN:Mirosamicin;MW:727.8791;EXA:1 @1,*\,!,O,!~wb,?6`.7,-5:O,#.5,-3:/*OH,-4:*/_,{-1,-2}:/O! ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Chlortetracyclin;MW:478.88;EXA:1 +CAT:antibiotics;EN:Chlortetracyclin;MW:478.88;EXA:1 : <30,Ph,{-4,-3,-3}=?6,{16,19}=dl,{10,18}://O,7:*/_^-35,2:/Cl, {5,7~zf^35,13~wf^60,14,16}:/OH,15:*/N?!,17:/CONH2 ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Oxytetracyclin;MW:460.434;EXA:1 +CAT:antibiotics;EN:Oxytetracyclin;MW:460.434;EXA:1 : <30,Ph,{-4,-3,-3}=?6,{16,19}=dl,{10,18}://O,7:*/_^-35,11:*/OH, {5,7~zf^35,13~wf^60,14,16}:/OH,15:*/N?!,17:/CONH2 ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Tetracyclin;MW:444.435;EXA:1 +CAT:antibiotics;EN:Tetracyclin;MW:444.435;EXA:1 : <30,Ph,{-4,-3,-3}=?6,{16,19}=dl,{10,18}://O,7:*/_^-35, {5,7~zf^35,13~wf^60,14,16}:/OH,15:*/N?!,17:/CONH2 ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Doxycyclin;MW:444.43;EXA:1 +CAT:antibiotics;EN:Doxycyclin;MW:444.43;EXA:1 : <30,Ph,{-4,-3,-3}=?6,{16,19}=dl,{10,18}://O,7:*/_, {5,13~wf^60,11~wf,14,16}:/OH,15:*/N?!,@17,\,//O,!,NH2 ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Tiamulin;MW:493.74;EXA:1 +CAT:antibiotics;EN:Tiamulin;MW:493.74;EXA:1 : <-45.5,?8,-3=?5,@8,#.8,-210~zf,/_^60,45,56,##,&6~zb, {3^-45,5,8}:*/_,@3,\*^30,!~dl,4:/*OH,11://O,7:*/H^60, @1,15,O,!,//O,!2,S,60,60,-60,N!2,60,-60 ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Rifampicin;MW:822.94;EXA:2 +CAT:antibiotics;EN:Rifampicin;MW:822.94;EXA:2 : <30,Ph,6:/_^30,5:/OH,-6=?5,-3:O,-8=?6,{-2,-4}=dl,{-1,-4}:/OH, #1,@-2,\,NH,60,-60,60~dl,60,60~dl,-60, @@ -1271,1561 +1270,1562 @@ Cat:antibiotics;EN:Rifampicin;MW:822.94;EXA:2 -4:/*O!,@-6,-30,O,!,//O,!,@$11,\,!!,N,!,|,?6,1:N,4:N! ; %============================================================================== -Cat:pesticide;EN:BHC;MW:290.83;EXA:- +CAT:pesticide;EN:BHC;MW:290.83;EXA:- : <30,?6,{1,2',3,4,5',6}:*/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:pp-DDT;MW:354.49;EXA:- +CAT:pesticide;EN:pp-DDT;MW:354.49;EXA:- : <30,Ph,6:/Cl,@3,\,/CCl3,!,Ph,-3:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:op-DDT;MW:354.49;EXA:- +CAT:pesticide;EN:op-DDT;MW:354.49;EXA:- : <30,Ph,4:/Cl,@3,\,/CCl3,!,Ph,-3:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:pp-DDD;MW:320;EXA:- +CAT:pesticide;EN:pp-DDD;MW:320;EXA:- : <30,Ph,6:/Cl,@3,\,/CCl2,!,Ph,-3:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:pp-DDE;MW:318;EXA:- +CAT:pesticide;EN:pp-DDE;MW:318;EXA:- : <30,Ph,6:/Cl,@3,\,//CCl2,!,Ph,-3:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:EPN;MW:323.303;EXA:- +CAT:pesticide;EN:EPN;MW:323.303;EXA:- : <30,!2,O,!,P,//S,/Ph^170,!,O,!,Ph,-3:/NO2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:XMC;MW:179.2;EXA:- +CAT:pesticide;EN:XMC;MW:179.2;EXA:- : <30,Ph,{1,5}:/_,@3,\,O,!,//O,!,NH,! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Acrinathrin;MW:541.45;EXA:- +CAT:pesticide;EN:Acrinathrin;MW:541.45;EXA:1 : <-30,?3,{2^-35,2'^35}:*/_, @1,\,!~dl,!,//O,!,O,!,/CF3,!,CF3,@3,\,//O,!,O,!,/CN,!,Ph,-4:/OPh>rl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Azaconazole;MW:300.139;EXA:- +CAT:pesticide;EN:Azaconazole;MW:300.139;EXA:- : <30,Ph,{4,6}:/Cl,@3,\,!2,?5,{-2,-4}=dl,{-2,-4,-5}:N,@7,?5,{-1,-4}:O ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Acetochlor;MW:269.769;EXA:- +CAT:pesticide;EN:Acetochlor;MW:269.769;EXA:- : <30,Ph,2:/_,4:/!,@3,\,N,!2,O,!2,@7,\,//O,!2,Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Atrazine;MW:215.7;EXA:- +CAT:pesticide;EN:Atrazine;MW:215.7;EXA:- : <30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2,@3,\,NH,!?! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Anilofos;MW:367.9;EXA:- +CAT:pesticide;EN:Anilofos;MW:367.9;EXA:- : <-30,!,O,!,P,//S,/O!^160,!,S,!2,//O,!,N,/?!,!,Ph,-3:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Alachrol;MW:269.8;EXA:- +CAT:pesticide;EN:Alachrol;MW:269.8;EXA:- : <-30,!,O,!2,N,!,//O,!2,Cl,@4,\,|,Ph,{2,6}:/! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Isazofos;MW:313.74;EXA:- +CAT:pesticide;EN:Isazofos;MW:313.74;EXA:- : <30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,?5,{2,5}=dl,{2,4,5}:N,4:/Cl,3:/?! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Isoprcarb;MW:193.246;EXA:- +CAT:pesticide;EN:Isoprcarb;MW:193.246;EXA:- : <30,Ph,2:/?!,@3,\,O,!,//O,!,NH,! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Isoprothiolane;MW:290.4;EXA:- +CAT:pesticide;EN:Isoprothiolane;MW:290.4;EXA:- : <30,!?!,O,!,//O,!2,//O,!,O,!?!,@5,\\,|,?5,{2,5}:S ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Iprobenfos;MW:288.34;EXA:- +CAT:pesticide;EN:Iprobenfos;MW:288.34;EXA:- : <30,!?!,O,!,P,//O,/O!?!^170,!,S,!2,Ph ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Uninnazole-P;MW:291.779;EXA:- +CAT:pesticide;EN:Uninnazole-P;MW:291.779;EXA:- : <30,Ph,6:/Cl,@3,\,!~dl,!,/OH,!,??!,@8,\,|,?5,{2,4}=dl,{1,2,4}:N ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Esprocarb;MW:265.4;EXA:- +CAT:pesticide;EN:Esprocarb;MW:265.4;EXA:- : <30,Ph,@3,\,!,S,!,//O,!,N,/!,!,/?!,! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Ethalfluralin;MW:333.3;EXA:- +CAT:pesticide;EN:Ethalfluralin;MW:333.3;EXA:- : <30,Ph,{1,3}:/NO2,5:/CF3,@2,\`1.1,/!,N,!2,/_,!! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Ethion;MW:384.46;EXA:- +CAT:pesticide;EN:Ethion;MW:384.46;EXA:- : <30,!2,O,!,P,//S,/O!2^160>rl,!,S,!2,S,!,P,//S,/O!2^200>lr,!,O,!2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Edifenphos;MW:310.37;EXA:- +CAT:pesticide;EN:Edifenphos;MW:310.37;EXA:- : <30,Ph,@3,\,O,!,P,//S,/O!2>rl^160,!,S,!,Ph ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Ethofenprox;MW:376.5;EXA:- +CAT:pesticide;EN:Ethofenprox;MW:376.5;EXA:- : <30,Ph,@5,\,O,!,Ph,@10,\,O,!3,??,!,Ph,-3:/O!2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Ethoprophos;MW:242.33;EXA:- +CAT:pesticide;EN:Ethoprophos;MW:242.33;EXA:- : <-30,!3,S,!,P,//O,/S!3^160>rl,!,O,!2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Ethrimfos;MW:292.29;EXA:- +CAT:pesticide;EN:Ethrimfos;MW:292.29;EXA:- : <-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,{2,4}:N,5:/!,3:/O!2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Endrin;MW:380.91;EXA:- +CAT:pesticide;EN:Endrin;MW:380.91;EXA:- : <30,?6`1.3,3=?6,6=dl,9=?3,-1:O, @2,210~wf`1.5,&5~wb,@7,210~zf`1.5,&10~zb,{1,2,5,6,12^-210,12^-150}:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Oxadiazon;MW:345.2;EXA:- +CAT:pesticide;EN:Oxadiazon;MW:345.2;EXA:- : <30,Ph,{4,6}:/Cl,1:/O!?!,@3,\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Oxadixyl;MW:278.3;EXA:- +CAT:pesticide;EN:Oxadixyl;MW:278.3;EXA:- : <30,Ph,{2,4}:/_,@3,\,N,!1,//O,!2,O,!,@7,\,|,?5,1:N,2:O,5://O ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Oxyfluorfen;MW:361.701;EXA:- +CAT:pesticide;EN:Oxyfluorfen;MW:361.701;EXA:- : <30,Ph,6:/CF3,4:/Cl,@3,\,O,!,Ph,-3:/NO2,@-4,\,O,!2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Cadusafos;MW:270.386;EXA:- +CAT:pesticide;EN:Cadusafos;MW:270.386;EXA:- : <-30,!2,?!,S,!,P,//O,/O!2^160>rl,!,S,!?,!2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Cafenstrole;MW:350.4;EXA:- +CAT:pesticide;EN:Cafenstrole;MW:350.4;EXA:- : <30,Ph,{2,4,6}:/_,@3,\,SOO,!,|,?5,{2,5}=dl,{2,4,5}:N,@-2,\,//O,!,N,/!,!2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Carfentrazone-ethyl;MW:412.19;EXA:- +CAT:pesticide;EN:Carfentrazone-ethyl;MW:412.19;EXA:- : <30,Ph,4:/F,6:/Cl,@1,\,!,/Cl,!,//O,!,O,!2, @3,\,|,?5,4=dl,{1,3,5}:N,-4://O,-3:/CF2,-2:/_ ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Carboxin;MW:235.301;EXA:- +CAT:pesticide;EN:Carboxin;MW:235.301;EXA:- : <30,?6,3=dl,2:S,5:O,4:/_,@3,\,//O,!,NH,!,Ph ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Quinalphos;MW:298.30;EXA:- +CAT:pesticide;EN:Quinalphos;MW:298.30;EXA:- : <30,!,O,!2,P,//S,/O!2^160>rl,!,O,!,|,Ph,3=Ph,{2,5}:N ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Quinoxyfen;MW:308.13;EXA:- +CAT:pesticide;EN:Quinoxyfen;MW:308.13;EXA:- : <30,Ph,4=Ph,10:N,{2,6}:/Cl,@7,\,O,!,|,Ph,4:/F ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Quitozene;MW:295.3;EXA:- +CAT:pesticide;EN:Quitozene;MW:295.3;EXA:- : <30,Ph,{1,2,3,4,6}:/Cl,5:/NO2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Kresoxim-Methyl;MW:313.348;EXA:- +CAT:pesticide;EN:Kresoxim-Methyl;MW:313.348;EXA:- : <30,Ph,@3,\,/COO!,!!,N,!,O,!,@4,\,!,O,!,Ph,-1:/_ ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Clomazone;MW:239.7;EXA:- +CAT:pesticide;EN:Clomazone;MW:239.7;EXA:- : <30,Ph,2:/Cl,@3,\,!,|,?5,1:N,2:O,-2:??,-1://O ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Chlorpyrifos;MW:350.59;EXA:- +CAT:pesticide;EN:Chlorpyrifos;MW:350.59;EXA:- : <30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,Ph,6:N,{2,4,5}:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Chlorpyrifos-methyl;MW:322.53;EXA:- +CAT:pesticide;EN:Chlorpyrifos-methyl;MW:322.53;EXA:- : <-30,!,O,!,P,//S,/O!^160>rl,!,O,!,|,Ph,6:N,{2,4,5}:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Chlorfenapyr;MW:407.62;EXA:- +CAT:pesticide;EN:Chlorfenapyr;MW:407.62;EXA:- : <18,?5,3=dl,5=dl,2:N,4:/CN,5:/Br,1:/CF3,@2,\,!,O,!2,@3,\,Ph,-3:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Chlorfenson;MW:303.153;EXA:- +CAT:pesticide;EN:Chlorfenson;MW:303.153;EXA:- : <30,Ph,@3,\,O,!,SOO,!,Ph,{6,12}:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Chlorfenvinphos;MW:359.58;EXA:- +CAT:pesticide;EN:Chlorfenvinphos;MW:359.58;EXA:- : <30,!2,O,!,P,//O,/O!2^160>rl,!,O,!,!!,!,Cl,@6,\`1,|,Ph,{2,4}:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Chlorpropham;MW:213.7;EXA:- +CAT:pesticide;EN:Chlorpropham;MW:213.7;EXA:- : <30,Ph,6:/Cl,@4,\,NH,!,//O,!,O,!?! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Chlorbenside;MW:269.183;EXA:- +CAT:pesticide;EN:Chlorbenside;MW:269.183;EXA:- : <30,Ph,@3,\,S,!2,Ph,{6,12}:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Chlorobenzilate;MW:325.2;EXA:- +CAT:pesticide;EN:Chlorobenzilate;MW:325.2;EXA:- : <30,Ph,@3,\,/OH^-35,/COO!2^30>lr,!,Ph,{6,11}:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Chlorantraniliprole;MW:483.15;EXA:- +CAT:pesticide;EN:Chlorantraniliprole;MW:483.15;EXA:- : <30,Ph,@5,\,//O,60,NH,!,@4,\,NH,!,//O,!,<24,?5,{-1,-3}=db,{-3,-4}:N,-2:/Br, @-4,24,Ph,-5:N,-1:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Azoxystrobin;MW:403.4;EXA:- +CAT:pesticide;EN:Azoxystrobin;MW:403.4;EXA:- : <30,Ph,2:/OH,@3,\,O,!,Ph,{-1,-3}:N,@-4,\,O,!,Ph,@-5,\,/O!,!,//O,!,O! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Thiuram;MW:240.43;EXA:- +CAT:pesticide;EN:Thiuram;MW:240.43;EXA:- : <30,!,N!,!,//S,!,S,!,S,!,//S,!,N!,! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Probenazole;MW:223.25;EXA:- +CAT:pesticide;EN:Probenazole;MW:223.25;EXA:- : <12,Ph,3=?5,9=dl,7:S,8:N,{7^35,7^-35}://O,@9,\,O,!2,!! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Penflufen;MW:317.41;EXA:- +CAT:pesticide;EN:Penflufen;MW:317.41;EXA:- : <30,Ph,@3,\,NH,!,//O,!,?5,{-1,-4}=db,{-2,-3}:N,{-2,-4}:/_,-1:/F,@4,\,/_,60,!?! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:MCPA;MW:200.62;EXA:- +CAT:pesticide;EN:MCPA;MW:200.62;EXA:- : <30,Ph,1:/Cl,5:/_,@4,\,O,!2,COOH ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Asulam;MW:230.2;EXA:- +CAT:pesticide;EN:Asulam;MW:230.2;EXA:- : <30,Ph,@3,\,SOO,!,NH,!,//O,!,O! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Imazasulfuron;MW:412.81;EXA:- +CAT:pesticide;EN:Imazasulfuron;MW:412.81;EXA:- : <-11.8,?6,3=?5,{1,5,7,9}=db,-3:N,8:/Cl, - @-1,\,SOO,!,NH,!,//O,!,NH,!,Ph,{-1,-5}:N,{-3,-5}:/O! + @-1,\,SOO,!,NH,!,//O,!,NH,!,Ph,{-1,-5}:N,{-2,-4}:/O! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Triaziflam;MW:333.4;EXA:- +CAT:pesticide;EN:Triaziflam;MW:333.4;EXA:- :, <30,Ph,{2,6}:/_,@4,\,O,!2,?!,NH,!,Ph,{-1,-3,-5}:N,-2:/NH2,@-4,\,??,!,F ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Trichlopyr;MW:256.47;EXA:- +CAT:pesticide;EN:Trichlopyr;MW:256.47;EXA:- :, <30,Ph,2:N,{1,4,6}:/Cl,@3,\,O,!2,COOH ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Halosulfuron-methyl;MW:434.82;EXA:- +CAT:pesticide;EN:Halosulfuron-methyl;MW:434.82;EXA:- :, -<6,?5,{3,5}=db,{1,2}:N,5:/Cl,@3,\,SOO,!,NH,!,//O,!,NH,!,Ph,@4,\,//O,!,O,! +<6,?5,{3,5}=db,{1,2}:N,2:/_,5:/Cl,@3,\,SOO,!,NH,!,//O,!,NH,!,Ph,{-2,-4}:/O!, + @4,\,//O,!,O,! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Flupoxam;MW:460.8;EXA:2 +CAT:pesticide;EN:Flupoxam;MW:460.8;EXA:2 : <30,Ph,4:/Cl,@1,\,?5,{-2,-4}=db,{-2,-4,-5}:N,-1:/Ph,@-3,\,//O,!,NH2, - @3,\,!,O,!,/F^35,/F^-35,!,CF3 + @3,\,!,O,!2,/F^35,/F^-35,!,CF3 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Cyanazine;MW:240.7;EXA:- +CAT:pesticide;EN:Cyanazine;MW:240.7;EXA:- : <30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2,@3,\,NH,!,??,!,CN ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Cyanophos;MW:243.22;EXA:- +CAT:pesticide;EN:Cyanophos;MW:243.22;EXA:- : <-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,4:/CN ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Diethofencarb;MW:267.3;EXA:- +CAT:pesticide;EN:Diethofencarb;MW:267.3;EXA:- : <30,Ph,@4,\,NH,!,//O,!,O,!?!,{1,6}:/O!2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Dichlofenthion;MW:315.2;EXA:- +CAT:pesticide;EN:Dichlofenthion;MW:315.2;EXA:- : <30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,Ph,{2,4}:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Diclofop-methyl;MW:341.2;EXA:- +CAT:pesticide;EN:Diclofop-methyl;MW:341.2;EXA:- : <30,Ph,{4,6}:/Cl,@3,\,O,!,Ph,@-4,\,O,!?!,COO! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Cyhalothrin;MW:449.86;EXA:- +CAT:pesticide;EN:Cyhalothrin;MW:449.86;EXA:- : <-30,?3,{2^-35,2'^35}:*/_,@1,\,!~dl,/CF3,!,Cl, @3,\,//O,!,O,!,/CN,!,Ph,-4:/OPh>rl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Cyhalofop-Buthyl;MW:357.381;EXA:- +CAT:pesticide;EN:Cyhalofop-Buthyl;MW:357.381;EXA:- : <30,Ph,1:/CN,4:/F,@3,\,O,!,|,Ph,@-3,\,O,!?!,//O,!,O,!4 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Diphenamid;MW:239.3;EXA:- +CAT:pesticide;EN:Diphenamid;MW:239.3;EXA:- : <30,Ph,@3,\,!,Ph,@-5,\,//O,!,N,?! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Cyfluthrin;MW:434.3;EXA:- +CAT:pesticide;EN:Cyfluthrin;MW:434.3;EXA:- : <-30,?3,{2^-35,2'^35}:*/_, @1,\,!~dl,/Cl,!,Cl,@3,\,//O,!,O,!,/CN,!,Ph,-3:/F,-4:/OPh>rl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Diflufenican;MW:394.29;EXA:- +CAT:pesticide;EN:Diflufenican;MW:394.29;EXA:- : <30,Ph,{1,5}:/F,@4,\,NH,!,//O,!,Ph,6:N,@-5,\,O,!,Ph,-3:/CF3 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Cyproconazole;MW:291.8;EXA:- +CAT:pesticide;EN:Cyproconazole;MW:291.8;EXA:- : <30,?3,@2,\,?!,/OH^30,-90,!,|,<-18,?5,{2,4}=dl,{1,3,5}:N,@$5,-30,Ph,-3:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Cypermethrin;MW:416.3;EXA:- +CAT:pesticide;EN:Cypermethrin;MW:416.3;EXA:- : <-30,?3,{2^-35,2'^35}:*/_, @1,\,!~dl,/Cl,!,Cl,@3,\,//O,!,O,!,/CN,!,Ph,-4:/OPh>rl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Simazine;MW:201.7;EXA:- +CAT:pesticide;EN:Simazine;MW:201.7;EXA:- : <30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2,3:/NH!2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Dimethametryn;MW:255.4;EXA:- +CAT:pesticide;EN:Dimethametryn;MW:255.4;EXA:- : <30,Ph,{2,4,6}:N,5:/S!,1:/NH!2,@3,\,NH,!?!,?! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Dimethylvinphos;MW:331.52;EXA:- +CAT:pesticide;EN:Dimethylvinphos;MW:331.52;EXA:- : <-30,!,O,!,P,//O,/O!^160,!,O,!,!~dl,!,Cl,@5,\`1,Ph,{-5,-3}:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Dimethenamid;MW:275.8;EXA:- +CAT:pesticide;EN:Dimethenamid;MW:275.8;EXA:- : <-6,?5,{3,5}=dl,2:S,{3,5}:/_,@4,\,N,!,//O,!2,Cl,@6,\,?!2,O,! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Dimethoate;MW:229.25;EXA:- +CAT:pesticide;EN:Dimethoate;MW:229.25;EXA:- : <-30,!,O,!,P,//S,/O!^160,!,S,!2,//O,!,NH,! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Simetryn;MW:213.3;EXA:- +CAT:pesticide;EN:Simetryn;MW:213.3;EXA:- : <30,Ph,{2,4,6}:N,5:/S!,{1,3}:/NH!2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Dimepiperate;MW:263.4;EXA:- +CAT:pesticide;EN:Dimepiperate;MW:263.4;EXA:- : <30,Ph,@3,\,??,!,S,!,//O,!,|,?6,1:N ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Diazinon;MW:304.35;EXA:- +CAT:pesticide;EN:Diazinon;MW:304.35;EXA:- : <30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,Ph,{4,6}:N,5:/_,3:/?! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Thiobencarb;MW:257.776;EXA:- +CAT:pesticide;EN:Thiobencarb;MW:257.776;EXA:- : <30,Ph,1:/Cl,@4,\,!,S,!,//O,!,N,/!,!2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Thiometon;MW:246.34;EXA:- +CAT:pesticide;EN:Thiometon;MW:246.34;EXA:- : <-30,!,O,!,P,//S,/O!^160,!,S,!3,S,!2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Thifluzamide;MW:528.08;EXA:- +CAT:pesticide;EN:Thifluzamide;MW:528.08;EXA:- : <-12,?5,{3,5}=dl,2:S,5:N,3:/CF3,1:/_, @4,\,//O,!,NH,!,<6,|,Ph,{2,6}:/Br,@-3,\,O,!,CF3 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Dieldrin;MW:380.895;EXA:- +CAT:pesticide;EN:Dieldrin;MW:380.895;EXA:- : <30,?6`1.2,3=?6,6=dl,9=?3,-1:O,@2,148~wf`1.4,&5~wb, @7,*\^145`1.3,&10~zb,{1,2,5,6,12^-210,12^-150}:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Aldrin;MW:364.908;EXA:- +CAT:pesticide;EN:Aldrin;MW:364.908;EXA:- : <30,?6`1.3,3=?6,{6,9}=dl, @2,210~wf`1.5,&5~wb,@7,210~zf`1.5,&10~zb,{1,2,5,6,11^-210,11^-150}:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Tecnazene;MW:260.879;EXA:- +CAT:pesticide;EN:Tecnazene;MW:260.879;EXA:- : <30,Ph,{1,3,4,6}:/Cl,5:/NO2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Tetrachlorvinfos;MW:365.97;EXA:- +CAT:pesticide;EN:Tetrachlorvinfos;MW:365.97;EXA:- : <-30,!,O,!,P,//O,/O!^160,!,O,!,!!,!,Cl,@5,\`1,|,Ph,{2,4,5}:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Tetraconazole;MW:372.14;EXA:- +CAT:pesticide;EN:Tetraconazole;MW:372.14;EXA:- : <-6,?5,{2,5}=dl,{1,2,4}:N,@4,\,!3,O,!,/F^35,/F^-35,!,CF2,@7,\,|,Ph,{4,6}:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Tetradifon;MW:356.038;EXA:- +CAT:pesticide;EN:Tetradifon;MW:356.038;EXA:- : <30,Ph,@3,\,SOO,!,Ph,{6,10,11,13}:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Thenylchlor;MW:323.835;EXA:- +CAT:pesticide;EN:Thenylchlor;MW:323.835;EXA:- : <6,?5,{2,5}=dl,4:S,2:/O!,@3,\,!,N,!,//O,!2,Cl,@7,-15,Ph,{-1,-5}:/_ ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Tebuconazole;MW:307.8;EXA:- +CAT:pesticide;EN:Tebuconazole;MW:307.8;EXA:- : <36,?5,{1,4}=dl,{1,3,5}:N,@3,30,!4,Ph,-3:/Cl,7^-30:/??!,7^30:/OH ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Tebufenpyrad;MW:333.86;EXA:- +CAT:pesticide;EN:Tebufenpyrad;MW:333.86;EXA:- : <6,?5,{3,5}=dl,{1,2}:N,4:/Cl,5:/!,2:/_,@3,\,//O,!,NH,!2,Ph,-3:/??! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Tefluthrin;MW:418.736;EXA:- +CAT:pesticide;EN:Tefluthrin;MW:418.736;EXA:- : <-30,?3,{2^-35,2'^35}:*/_,@1,\,!!,/CF3,!,Cl, @3,\,//O,!,O,!2,|,Ph,{2,3,5,6}:/F,4:/_ ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Terbutryn;MW:241.4;EXA:- +CAT:pesticide;EN:Terbutryn;MW:241.4;EXA:- : <30,Ph,{2,4,6}:N,5:/S!,1:/NH!2,@3,\,NH,!,??! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Terbufos;MW:288.42;EXA:- +CAT:pesticide;EN:Terbufos;MW:288.42;EXA:- : <30,!2,O,!,P,//S,/O!2^160>rl,!,S,!2,S,!,??! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Triadimefon;MW:293.8;EXA:- +CAT:pesticide;EN:Triadimefon;MW:293.8;EXA:- : <30,Ph,6:/Cl,@3,\,O,!2,//O,!,??!,@8,\,|,?5,{2,4}=dl,{1,2,4}:N ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Triazophos;MW:313.31;EXA:- +CAT:pesticide;EN:Triazophos;MW:313.31;EXA:- : <30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,<-12,|,?5,{2,5}=dl,{2,4,5}:N,4:/Ph ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Triallate;MW:304.7;EXA:- +CAT:pesticide;EN:Triallate;MW:304.7;EXA:- : <-30,!?!,N,/?!,!,//O,!,S,!2,/Cl,!!,/Cl,!,Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Tribufos;MW:314.50;EXA:- +CAT:pesticide;EN:Tribufos;MW:314.50;EXA:- : <30,!4,S,!,P,//O,/'(S,!4)^160>rl,!,S,!4 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Tolclofos-methyl;MW:301.13;EXA:- +CAT:pesticide;EN:Tolclofos-methyl;MW:301.13;EXA:- : <-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,{2,6}:/Cl,4:/_ ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Trifluralin;MW:335.3;EXA:- +CAT:pesticide;EN:Trifluralin;MW:335.3;EXA:- : <30,Ph,{1,3}:/NO2,5:/CF3,@2,\,N,/!2,!3 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Napropamide;MW:271.4;EXA:- +CAT:pesticide;EN:Napropamide;MW:271.4;EXA:- : <-30,Ph,4=Ph,@10,\,O,!,??,!,//O,!,N,/!,! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Nitrothal-isopropyl;MW:295.3;EXA:- +CAT:pesticide;EN:Nitrothal-isopropyl;MW:295.3;EXA:- : <30,Ph,5:/NO2,@1,\,//O,!,O,!?!,@3,\,//O,!,O,!?! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Norflurazon;MW:303.7;EXA:- +CAT:pesticide;EN:Norflurazon;MW:303.7;EXA:- : <30,?6,{1,5}=dl,{4,5}:N,1:/NH!,3://O,2:/Cl,@4,\,Ph,-4:/CF3 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Paclobutrazole;MW:293.795;EXA:- +CAT:pesticide;EN:Paclobutrazole;MW:293.795;EXA:- : <30,Ph,6:/Cl,@3,\,!2,/OH,!,??!,@8,\,|,?5,{2,4}=dl,{1,2,4}:N ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Picolinafen;MW:376.331;EXA:- +CAT:pesticide;EN:Picolinafen;MW:376.331;EXA:- : <30,Ph,5:/CF3,@3,\,O,!,|,|,Ph,2:N,@3,\,//O,!,NH,!,|,Ph,4:/F ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Bitertanol;MW:337.4;EXA:- +CAT:pesticide;EN:Bitertanol;MW:337.4;EXA:- : <30,Ph,@3,\,Ph,@-3,\,O,!2,/OH,!,??!,@14,\,|,?5,{2,4}=dl,{1,2,4}:N ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Bifenox;MW:342.14;EXA:- +CAT:pesticide;EN:Bifenox;MW:342.14;EXA:- : <30,Ph,{4,6}:/Cl,@3,\,O,!,Ph,-4:/COO!,-3:/NO2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Bifenthrin;MW:422.88;EXA:- +CAT:pesticide;EN:Bifenthrin;MW:422.88;EXA:- : <-30,?3,{2^-35,2'^35}:*/_, @1,\,!~dl,/Cl,!,CF3,@3,\,//O,!,O,!,-60,Ph,-1:/_,-2:/Ph ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Piperophos;MW:353.48;EXA:- +CAT:pesticide;EN:Piperophos;MW:353.48;EXA:- : <-30,!3,O,!,P,//S,/O!?!^160>rl,!,S,!2,//O,!,|,?6,1:N,6:/_ ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Pyraclofos;MW:360.80;EXA:- +CAT:pesticide;EN:Pyraclofos;MW:360.80;EXA:- : <30,!2,O,!,P,//O,/S!3^160>rl,!,O,!, <-12,|,?5,{1,4}=dl,{3,4}:N,@-3,-12,|,Ph,4:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Pyrazophos;MW:373.37;EXA:- +CAT:pesticide;EN:Pyrazophos;MW:373.37;EXA:- : <30,!2,O,!,P,//S,/O!2^160>rl,!,O,!, |,?5,3=?6,{2,5,7,9}=dl,{4,5,6}:N,7:/_,-2:/COO!2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Pyraflufen-ethyl;MW:413.174;EXA:- +CAT:pesticide;EN:Pyraflufen-ethyl;MW:413.174;EXA:- : <30,Ph,6:/Cl,4:/F,@3,\,|,?5,{1,4}=dl,{2,3}:N,-3:/_,5:/Cl, @-2,\,O,!,/F,!,F,@$1,\,O,!2,//O,!,O,!2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Pyridaben;MW:364.9;EXA:- +CAT:pesticide;EN:Pyridaben;MW:364.9;EXA:- : <30,?6,{2,4}=dl,{5,6}:N,6:/??!,1://O,2:/Cl,@-4,\,S,!2,|,Ph,4:/??! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Pyridaphenthion;MW:340.34;EXA:- +CAT:pesticide;EN:Pyridaphenthion;MW:340.34;EXA:- : <30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,?6,{1,5}=dl,{2,3}:N,4://O,3:/Ph ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Pyributicarb;MW:330.4;EXA:- +CAT:pesticide;EN:Pyributicarb;MW:330.4;EXA:- : <30,Ph,5:/??!,@3,\,//O,!,S,!,N,?!,|,Ph,2:N,3:/O! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Pyriproxyfen;MW:321.5;EXA:- +CAT:pesticide;EN:Pyriproxyfen;MW:321.5;EXA:- : <30,Ph,@5,\,O,!,Ph,@-3,\,O,!2,?!,O,-60,|,Ph,2:N ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Pyriminobac-Methyl;MW:361.354;EXA:- +CAT:pesticide;EN:Pyriminobac-Methyl;MW:361.354;EXA:- : <30,Ph,2:/OCO!,@5,\,/_,!!,N,!,O,!,@3,\,O,!,|,Ph,{2,6}:N,{3,5}:/O! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Pirimiphos-methyl;MW:305.333;EXA:- +CAT:pesticide;EN:Pirimiphos-methyl;MW:305.333;EXA:- : <-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,{2,4}:N,5:/_,@-4,\,N,/!,!2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Pyrimethanil;MW:199.257;EXA:- +CAT:pesticide;EN:Pyrimethanil;MW:199.257;EXA:- : <30,Ph,@3,\,NH,!,|,Ph,{2,6}:N,{3,5}:/_ ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Pyroquilon;MW:173.2;EXA:- +CAT:pesticide;EN:Pyroquilon;MW:173.2;EXA:- : <30,Ph,3=?6,10:N,9://O,11--4=?5 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Vinclozolin;MW:286.108;EXA:- +CAT:pesticide;EN:Vinclozolin;MW:286.108;EXA:- : <36,?5,3:N,5:O,{2,4}://O,1:/_^54,@1,-30,!!,@3,\,|,Ph,{3,5}:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Fipronil;MW:437.2;EXA:- +CAT:pesticide;EN:Fipronil;MW:437.2;EXA:- : <30,Ph,{2,4}:/Cl,6:/CF3,@3,\,|,?5,{2,4}=dl,{1,2}:N,3:/CN,5:/NH2, @-2,\,S,//O,!,CF3 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Fenomiphos;MW:303.36;EXA:- +CAT:pesticide;EN:Fenomiphos;MW:303.36;EXA:- : <30,!2,O,!,P,//O,/NH!?!^160,!,O,!,|,Ph,3:/_,4:/S! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Fenarimol;MW:331.2;EXA:- +CAT:pesticide;EN:Fenarimol;MW:331.2;EXA:- : <30,Ph,@3,\,!,Ph,{4,11}:/Cl,7:/OH^30,@7,-30,|,Ph,{3,5}:N ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Fenitrothion;MW:277.23;EXA:- +CAT:pesticide;EN:Fenitrothion;MW:277.23;EXA:- : <-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,3:/_,2:/NO2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Fenothiocarb;MW:253.4;EXA:- +CAT:pesticide;EN:Fenothiocarb;MW:253.4;EXA:- : <30,Ph,@3,\,O,!5,S,!,//O,!,N,?! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Fensulfothion;MW:308.35;EXA:- +CAT:pesticide;EN:Fensulfothion;MW:308.35;EXA:- : <30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,Ph,@-3,\,S,//O,! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Fenthion;MW:278.33;EXA:- +CAT:pesticide;EN:Fenthion;MW:278.33;EXA:- : <-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,3:/_,4:/S! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Phenthoate;MW:320.358;EXA:- +CAT:pesticide;EN:Phenthoate;MW:320.358;EXA:- : <-30,!,O,!,P,//S,/O!^160,!,S,!,/Ph,!,//O,!,O,!2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Fenvalerate;MW:419.91;EXA:- +CAT:pesticide;EN:Fenvalerate;MW:419.91;EXA:- : <30,Ph,6:/Cl,@3,\,/?!,!,//O,!,O,!,/CN,!,Ph,@-4,\,O,-60,Ph ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Fenpropathrin;MW:349.4;EXA:- +CAT:pesticide;EN:Fenpropathrin;MW:349.4;EXA:- : <-30,?3,{1^35,2^-35}:*/_,{1^-35,2^35}:/*_, @3,\,//O,!,O,!,/CN,!,Ph,@-4,\,O,-60,Ph ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Fenpropimorph;MW:303.49;EXA:- +CAT:pesticide;EN:Fenpropimorph;MW:303.49;EXA:- : <30,?6,3:N,6:O,{1,5}:*/_,@3,\,!?,!2,|,Ph,4:/??! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Phthalide;MW:271.9;EXA:- +CAT:pesticide;EN:Phthalide;MW:271.9;EXA:- : <30,Ph,3=?5,8:O,9://O,{1,2,5,6}:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Butachlor;MW:311.85;EXA:- +CAT:pesticide;EN:Butachlor;MW:311.85;EXA:- : <30,!4,O,!2,N,!,//O,!2,Cl,@7,\,Ph,{-1,-5}:/! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Butamifos;MW:332.36;EXA:- +CAT:pesticide;EN:Butamifos;MW:332.36;EXA:- : <-30,!2,?!,NH,!,P,//S,/O!2^170>rl,!,O,!,|,Ph,2:/NO2,5:/_ ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Bupirimate;MW:316.42;EXA:- +CAT:pesticide;EN:Bupirimate;MW:316.42;EXA:- : <30,Ph,{4,6}:N,1:/_,@3,\,O,!,SOO,!,N,?!,2:/!3,@5,\,NH,!2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Buprofezin;MW:305.4;EXA:- +CAT:pesticide;EN:Buprofezin;MW:305.4;EXA:- : <-30,?6,{1,5}:N,1:/Ph,3:S,6://O,5:/?!,@4,\~dm,N,!,??! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Flamprop-methyl;MW:335.8;EXA:- +CAT:pesticide;EN:Flamprop-methyl;MW:335.8;EXA:- : <30,Ph,1:/Cl,6:/F,@3,\,N,!?!,//O,!,O,!,@7,\,//O,-60,Ph ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Fluacrypyrim;MW:426.392;EXA:- +CAT:pesticide;EN:Fluacrypyrim;MW:426.392;EXA:- : <30,Ph,{4,6}:N,1:/CF3,5:/O!?!,@3,\,O,!2,Ph,@-1,\,|,!!,!,O,!,1:/COO! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Fluquinconazole;MW:376.2;EXA:- +CAT:pesticide;EN:Fluquinconazole;MW:376.2;EXA:- : <30,Ph,3=?6,8=dl,{7,9}:N,6:/F,10://O,@8,\, |,?5,{2,4}=dl,{1,3,5}:N,@$9,\,|,Ph,{4,6}:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Fludioxonil;MW:248.2;EXA:- +CAT:pesticide;EN:Fludioxonil;MW:248.2;EXA:- : <30,Ph,5=?5,{7,9}:O,{8^-40,8^40}:/F,@4,\,|,?5,{2,5}=dl,-2:NH,-4:/CN ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Flucythrinate;MW:451.5;EXA:- +CAT:pesticide;EN:Flucythrinate;MW:451.5;EXA:- : <30,Ph,@6,\,O,!,/F,!,F,@3,\,/?!,!,//O,!,O,!,/CN,!,Ph,@-4,\,O,-60,Ph ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Flutolanil;MW:323.3;EXA:- +CAT:pesticide;EN:Flutolanil;MW:323.3;EXA:- : <30,Ph,2:/CF3,@3,\,//O,!,NH,!,Ph,-1:/O!?! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Fluvalinate;MW:502.92;EXA:- +CAT:pesticide;EN:Fluvalinate;MW:502.92;EXA:- : <30,Ph,5:/Cl,1:/CF3,@4,\,NH,!,/?!,!,//O,!,O,!,/CN,!,Ph,@-4,\,O,-60,Ph ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Flumioxazin;MW:354.337;EXA:- +CAT:pesticide;EN:Flumioxazin;MW:354.337;EXA:- : <30,Ph,6:/F,3=?6,-1:O,-4:N,-3://O,@-4,\,!,!!!, @1,\,|,?5,3=?6,3=dr,1:N,{2,5}://O ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Pretilachlor;MW:311.85;EXA:- +CAT:pesticide;EN:Pretilachlor;MW:311.85;EXA:- : <30,Ph,{2,4}:/!,@3,\,N,!3,O,!3,@$7,\,//O,!2,Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Procymidone;MW:284.136;EXA:- +CAT:pesticide;EN:Procymidone;MW:284.136;EXA:- : ?6,1:N,@3,&5,{2,6}://O,{3,5}:/_,@1,\,|,Ph,{3,5}:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Prothyophos;MW:329.18;EXA:- +CAT:pesticide;EN:Prothyophos;MW:329.18;EXA:- : <-30,!3,O,!,P,//S,/O!2^160>rl,!,O,!,|,Ph,{2,4}:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Propachlor;MW:211.689;EXA:- +CAT:pesticide;EN:Propachlor;MW:211.689;EXA:- : <30,Ph,@3,\,N,/?!,!,//O,!2,Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Propazine;MW:229.7;EXA:- +CAT:pesticide;EN:Propazine;MW:229.7;EXA:- : <30,Ph,{2,4,6}:N,5:/Cl,{1,3}:/NH!?! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Propanil;MW:218.077;EXA:- +CAT:pesticide;EN:Propanil;MW:218.077;EXA:- : <30,Ph,{1,6}:/Cl,@3,\,NH,!,//O,!2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Propaphos;MW:304.343;EXA:- +CAT:pesticide;EN:Propaphos;MW:304.343;EXA:- : <-30,!3,O,!,P,//O,/O!3^160>rl,!,O,!,|,Ph,4:/S! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Propyzamide;MW:256.1;EXA:- +CAT:pesticide;EN:Propyzamide;MW:256.1;EXA:- : <30,Ph,{1,5}:/Cl,@3,\,//O,!,NH,!,??,!,!!! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Propiconazole;MW:342.22;EXA:- +CAT:pesticide;EN:Propiconazole;MW:342.22;EXA:- : <30,Ph,{4,6}:/Cl,@3,\,!2,|,?5,{2,4}=dl,{1,2,4}:N,@$7,?5,{-1,-4}:O,-3:/!2^-15 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Prohydrojasmon;MW:254.37;EXA:- +CAT:pesticide;EN:Prohydrojasmon;MW:254.37;EXA:- : <18,?5,2://O,3:*\^-12,!4,@4,\*,!,//O,!,O,!3 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Profenofos;MW:373.6;EXA:- +CAT:pesticide;EN:Profenofos;MW:373.6;EXA:- : <30,!2,O,!,P,//S,/O!3^160>rl,!,O,!,|,Ph,2:/Cl,4:/Br ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Bromacil;MW:261.119;EXA:- +CAT:pesticide;EN:Bromacil;MW:261.119;EXA:- : <30,?6,6=dl,3:N,1:/Br,{2,4}://O,5:NH,6:/_,3:/?!2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Prometryn;MW:241.4;EXA:- +CAT:pesticide;EN:Prometryn;MW:241.4;EXA:- : <30,Ph,{2,4,6}:N,5:/S!,{1,3}:/NH!?! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Bromobutide;MW:312.2;EXA:- +CAT:pesticide;EN:Bromobutide;MW:312.2;EXA:- : <30,Ph,@3,\,??,!,NH,!,//O,!,/Br,!,??! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Bromophos;MW:365.99;EXA:- +CAT:pesticide;EN:Bromophos;MW:365.99;EXA:- : <-30,!,O,!, P,//S,/O!^160,!,O,!,|,Ph,{3,6}:/Cl,4:/Br ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Bromopropylate;MW:428.12;EXA:- +CAT:pesticide;EN:Bromopropylate;MW:428.12;EXA:- : <30,Ph,@3,\,!,Ph,{6,11}:/Br,7:/OH^-45,@7,30,//O,!,O,-60,?! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Hexaconazole;MW:314.2;EXA:- +CAT:pesticide;EN:Hexaconazole;MW:314.2;EXA:- : <36,?5,{1,4}=dl,{1,3,5}:N,@3,30,!5,-4^30:/OH,@-5,-30,|,Ph,{4,6}:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Hexazinone;MW:252.31;EXA:- +CAT:pesticide;EN:Hexazinone;MW:252.31;EXA:- : <30,?6,3=dl,{2,4,6}:N,2:/_,{1,5}://O,6:/?6,3:/N?! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Benalaxyl;MW:325.4;EXA:- +CAT:pesticide;EN:Benalaxyl;MW:325.4;EXA:- : <30,Ph,@3,\,!,//O,!,N,!?!,//O,!,O,!,@-5,\,|,Ph,{2,6}:/_ ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Benoxacor;MW:260.1;EXA:- +CAT:pesticide;EN:Benoxacor;MW:260.1;EXA:- : <90,Ph,3=?6,7:N,10:O,8:/_,@7,\,//O,!,/Cl,!,Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Heptachlor;MW:373.35;EXA:- +CAT:pesticide;EN:Heptachlor;MW:373.35;EXA:- : <30,?6`1.3,3=?5,{6,8}=dl,@2,210~wf`1.5,&5~wb,{1,2,5,6,9,10^-210,10^-150}:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Permethrin;MW:391.30;EXA:- +CAT:pesticide;EN:Permethrin;MW:391.30;EXA:- : <-30,?3,{2^-35,2'^35}:*/_,@1,\,!~dl,/Cl,!,Cl, @3,\,//O,!,O,!2,Ph,@-4,\,O,-60,Ph ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Penconazole;MW:284.184;EXA:- +CAT:pesticide;EN:Penconazole;MW:284.184;EXA:- : <30,Ph,{4,6}:/Cl,@3,\,/!2,!2,|,<30,?5,{2,4}=dl,{1,2,4}:N ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Pendimethalin;MW:281.3;EXA:- +CAT:pesticide;EN:Pendimethalin;MW:281.3;EXA:- : <30,Ph,{3,5}:/NO2,{1,2}:/_,@4,\,NH,!?,!2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Benfluralin;MW:335.3;EXA:- +CAT:pesticide;EN:Benfluralin;MW:335.3;EXA:- : <30,Ph,{1,3}:/NO2,5:/CF3,@2,\,N,/!,!4 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Benfuresate;MW:256.3;EXA:- +CAT:pesticide;EN:Benfuresate;MW:256.3;EXA:- : <30,Ph,3=?5,7:O,9:??,@6,\,O,!,SOO,!2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Bensulide;MW:397.5;EXA:- +CAT:pesticide;EN:Bensulide;MW:397.5;EXA:- : <30,!?!,O,!,P,//S,/O!?!^160>rl,!,S,!3,NH,!,SOO,!,Ph ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Phosalone;MW:367.80;EXA:- +CAT:pesticide;EN:Phosalone;MW:367.80;EXA:- : <30,!2,O,!,P,//S,/O!2^160>rl,!,S,!2,|,?5,4=Ph,4=dr,1:N,2://O,3:O,8:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Phosmet;MW:317.32;EXA:- +CAT:pesticide;EN:Phosmet;MW:317.32;EXA:- : <-30,!,O,!,P,//S,/O!^160,!,S,!2,|,?5,3=Ph2,1:N,{2,5}://O ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Phorate;MW:260.4;EXA:- +CAT:pesticide;EN:Phorate;MW:260.4;EXA:- : <30,!2,O,!,P,//S,!,S,!2,S,!2,4^160>rl:/O!2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Malathion;MW:330.35;EXA:- +CAT:pesticide;EN:Malathion;MW:330.35;EXA:- : <-30,!,O,!,P,//S,/O!^160,!,S,!2,//O,!,O,!2,@5,\`1,!,//O,!,O,!2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Myclobutanil;MW:288.8;EXA:- +CAT:pesticide;EN:Myclobutanil;MW:288.8;EXA:- : <36,?5,{1,4}=dl,{1,3,5}:N,@3,30,!5,7:/CN^30,@7,-30,|,Ph,4:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Methidathion;MW:302.32;EXA:- +CAT:pesticide;EN:Methidathion;MW:302.32;EXA:- : <-30,!,O,!,P,//S,/O!^160,!,S,!2,|,?5,4=dl,{1,5}:N,3:S,2://O,4:/O! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Methoxychlor;MW:345.644;EXA:- +CAT:pesticide;EN:Methoxychlor;MW:345.644;EXA:- : <30,Ph,@3,\,!,Ph,{6,11}:/O!,7:/CCl3 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Metolachlor;MW:283.8;EXA:- +CAT:pesticide;EN:Metolachlor;MW:283.8;EXA:- : <30,Ph,5:/!,3:/_,@4,\,N,!,//O,!2,Cl,@7,\,?!2,O,! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Mevinphos;MW:224.15;EXA:- +CAT:pesticide;EN:Mevinphos;MW:224.15;EXA:- : <-30,!,O,!,P,//O,/O!^160,!,O,!?,!!,!,//O,!,O,! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Mefenacet;MW:298.4;EXA:- +CAT:pesticide;EN:Mefenacet;MW:298.4;EXA:- : <12,Ph,3=?5,9=dl,9:N,7:S,@8,\,O,!2,//O,!,N,?!,Ph ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Mefenpyr-diethyl;MW:373.23;EXA:- +CAT:pesticide;EN:Mefenpyr-diethyl;MW:373.23;EXA:- : <18,?5,5=dl,{4,5}:N,3^65:/_,{1^12,3^-12}:/COO!2,@4,-24,|,Ph,{4,6}:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Mepronil;MW:269.3;EXA:- +CAT:pesticide;EN:Mepronil;MW:269.3;EXA:- : <30,Ph,2:/_,@3,\,//O,!,NH,!,|,Ph,5:/O!?! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Molinate;MW:187.3;EXA:- +CAT:pesticide;EN:Molinate;MW:187.3;EXA:- : <47,?7,3:N,@3,\,//O,!,S,!2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Resmethrin;MW:338.4;EXA:- +CAT:pesticide;EN:Resmethrin;MW:338.4;EXA:- : <-30,?3,{2^-35,2'^35}:*/_,@1,\,!!,?!,@3,\,//O,!,O,!2, |,?5,{3,5}=dl,2:O,@3,\,!,Ph ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Lenacil;MW:234.3;EXA:- +CAT:pesticide;EN:Lenacil;MW:234.3;EXA:- : <30,?6,3=?5,3=dl,6:N,2:NH,{1,5}://O,6:/?6 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Halfenprox;MW:477.4;EXA:- +CAT:pesticide;EN:Halfenprox;MW:477.4;EXA:- : <30,Ph,@6,\,O,!,/F^35,/F^-35,!,Br,@3,\,!,??,!,O,!2,Ph,@-2,\,O,60,Ph ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Paraquat;MW:257.16;EXA:- +CAT:pesticide;EN:Paraquat;MW:257.16;EXA:- : Ph,@4,\,Ph,{1,10}:N!,1:p_^-90,10:p_^90,@1,@(0,1.2),Cl,n_^15, @10,@(0,1.2),Cl,n_^15 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Oxine-Copper;MW:351.852;EXA:- +CAT:pesticide;EN:Oxine-Copper;MW:351.852;EXA:- : Ph,4:N,5=Ph,@-4,\,O,-60,<90,Cu,-90,O,60,|,Ph,5=Ph,10:N,||,@4,&12~vf,@23,&12~vf ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Endosulfan;MW:406.904;EXA:- +CAT:pesticide;EN:Endosulfan;MW:406.904;EXA:- : <26,?7,7=?6[13],@11,208~wf`1.45,&8~wb,10=dl,{3,5}:O,4:S,4://O, {8,9,10,11,12^-210,12^-150}:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Uniconazole-P;MW:291.779;EXA:- +CAT:pesticide;EN:Uniconazole-P;MW:291.779;EXA:- : <30,Ph,6:/Cl,@3,\,!~dl,!,/OH,!,??!,@8,\,|,?5,{2,4}=dl,{1,2,4}:N ; %****************************************************************************** -Cat:pesticide;EN:Azinphos-methyl;MW:317.318;EXA:- +CAT:pesticide;EN:Azinphos-methyl;MW:317.318;EXA:- : <-30,!,O,!,P,//S,/O!^160,!,S,!2,|,?6,-3=?6,{2,4,8,10}=dl,{1:3}:N,6://O ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Azoxystorbin;MW:403.394;EXA:- +CAT:pesticide;EN:Azoxystorbin;MW:403.394;EXA:- : <30,Ph,2:/CN,@3,\,O,!,Ph,{-1,-3}:N,@-4,\,O,!,Ph,@-5,\,//!O!,!,//O,!,O,! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Aramite;MW:334.859;EXA:- +CAT:pesticide;EN:Aramite;MW:334.859;EXA:- : <30,Ph,6:/??!,@3,\,O,!2,?!,O,!,S,//O,!,O,!3,Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Aldicarb;MW:190.3;EXA:- +CAT:pesticide;EN:Aldicarb;MW:190.3;EXA:- : <-30,!,S,!,??,!,!!,N,!,O,!,//O,!,NH,! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Aldoxycarb;MW:222.3;EXA:- +CAT:pesticide;EN:Aldoxycarb;MW:222.3;EXA:- : <30,!,//O,!,NH,!,O,!,N,!!,!,??,!,SOO,! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Isoxaflutole;MW:359.319;EXA:- +CAT:pesticide;EN:Isoxaflutole;MW:359.319;EXA:- : <30,Ph,6:/CF3,@4,\,SOO,!,@3,\`1,//O,!`1,<-12,|,?5,{1,4}=dl,3:O,4:N,2:/?3 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Iprovalicarb;MW:320.4;EXA:- +CAT:pesticide;EN:Iprovalicarb;MW:320.4;EXA:- : <30,Ph,6:/_,@3,\,!?!,NH,!,//O,!,??,!,NH,!,//O,!,O,!?! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Imazalil;MW:297.2;EXA:- +CAT:pesticide;EN:Imazalil;MW:297.2;EXA:- : <-30,!2,O,!2,!!,@1,60,|,?5,{2,4}=dl,{1,3}:N,@$2,\,|,Ph,{4,6}:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Imidacloprid;MW:255.662;EXA:- +CAT:pesticide;EN:Imidacloprid;MW:255.662;EXA:- : <30,Ph,1:N,6:/Cl,@3,\,!,|,?5,1:N,3:NH,@2,\\,N,!,NO2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Indanofan;MW:340.80;EXA:- +CAT:pesticide;EN:Indanofan;MW:340.80;EXA:- : <30,Ph,3=?5,{7,9}://O,8^55>lr:/!,@8,-30,!2,|,Ph,5:/Cl,||,@11,?3,-2:O ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Indoxacarb;MW:527.837;EXA:- +CAT:pesticide;EN:Indoxacarb;MW:527.837;EXA:- : <-6,Ph,3=?5,9=?6,15=dl,10:O,{12,13}:N,1:/Cl,8`1^-54:/COO!, @12,\,//O,!,N,/COO!,!,Ph,@-3,\,O,!,CF3 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Oxamyl;MW:219.3;EXA:- +CAT:pesticide;EN:Oxamyl;MW:219.3;EXA:- : <-30,!,N,?!,//O,!,/S!,!!,N,!,O,!,//O,!,NH,! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Oryzalin;MW:346.4;EXA:- +CAT:pesticide;EN:Oryzalin;MW:346.4;EXA:- : <30,Ph,{1,3}:/NO2,@5,\,SOO,!,NH2,@2,\,/!2,N,!3 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Carbaryl;MW:201.22;EXA:- +CAT:pesticide;EN:Carbaryl;MW:201.22;EXA:- : <30,Ph,5=Ph,@4,\,//O,!,O,!,NH,! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Carpropamid;MW:334.665;EXA:- +CAT:pesticide;EN:Carpropamid;MW:334.665;EXA:- : <-30,?3,1:/_,{2^-35,2'^35}:*/Cl,3^70:/!,@3,\,//O,!,NH,!?!,Ph,-3:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Cumyluron;MW:302.802;EXA:- +CAT:pesticide;EN:Cumyluron;MW:302.802;EXA:- : <30,Ph,@4,\,??,!,NH,!,//O,!,NH,!2,|,Ph,6:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Cloquintocet-methyl;MW:335.83;EXA:- +CAT:pesticide;EN:Cloquintocet-methyl;MW:335.83;EXA:- : <90,Ph,4=Ph,2:N,10:/Cl,@7,\,O,!2,//O,!,O,!?,!5 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Clotianidin;MW:249.673;EXA:- +CAT:pesticide;EN:Clotianidin;MW:249.673;EXA:- : <6,?5,{3,5}=dl,2:S,5:N,1:/Cl,@3,\,!,NH,!,/NH!,!!,N,!,NO2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Chromafenozide;MW:394.515;EXA:- +CAT:pesticide;EN:Chromafenozide;MW:394.515;EXA:- : <30,?6,3=?6,5:O,{7,9,11}=dl,7:/_,@8,\,//O,!,NH,!,N,/??!,!,//O,!,|,Ph,{3,5}:/_ ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Clomeprop;MW:324.2;EXA:- +CAT:pesticide;EN:Clomeprop;MW:324.2;EXA:- : <30,Ph,{4,6}:/Cl,5:/_,@3,\,O,!?!,//O,!,NH,!,Ph ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Chloridazon;MW:221.6;EXA:- +CAT:pesticide;EN:Chloridazon;MW:221.6;EXA:- : <30,?6,{3,4}:N,{2,6}=dl,5://O,1:/NH2,6:/Cl,4:/Ph ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Chloroxuron;MW:290.745;EXA:- +CAT:pesticide;EN:Chloroxuron;MW:290.745;EXA:- : <30,Ph,6:/Cl,@3,\,O,!,Ph,@-3,\,NH,!,//O,!,N,?! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Cyazofamid;MW:324.783;EXA:- +CAT:pesticide;EN:Cyazofamid;MW:324.783;EXA:- : <18,?5,{2,5}=dl,{2,4}:N,1:/Cl,3:/CN,@4,\,SOO,!,N,?!,@5,\,Ph,-3:/_ ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Diuron;MW:233.1;EXA:- +CAT:pesticide;EN:Diuron;MW:233.1;EXA:- : <30,Ph,{1,6}:/Cl,@3,\,NH,!,//O,!,N,?! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Cyflufenamid;MW:412.36;EXA:- +CAT:pesticide;EN:Cyflufenamid;MW:412.36;EXA:- : <30,Ph,4^20:/CF3,{1,2}:/F,@3,\,!,NH,!,//O,!2,Ph,@-10,\\,N,!,<-12,O,!2,?3 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Diflubenzuron;MW:310.7;EXA:- +CAT:pesticide;EN:Diflubenzuron;MW:310.7;EXA:- : <30,Ph,{2,4}:/F,@3,\,//O,!,NH,!,//O,!,NH,!,Ph,-3:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Cyprodinil;MW:225.295;EXA:- +CAT:pesticide;EN:Cyprodinil;MW:225.295;EXA:- : <30,Ph,{2,4}:N,5:/_,1:/?3,@3,\,NH,!,Ph ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Simeconazole;MW:293.417;EXA:- +CAT:pesticide;EN:Simeconazole;MW:293.417;EXA:- : <36,?5,{1,3,5}:N,{1,4}=dl,@3,30,!,/OH^30,!2,Si,??!,@7,-30,Ph,-3:/F ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Dimethirimol;MW:209.29;EXA:- +CAT:pesticide;EN:Dimethirimol;MW:209.29;EXA:- : <30,?6,{3,5}=dl,1://O,2:NH,3:/N?!,4:N,5:/_,6:/??! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Dimethomorph;MW:387.86;EXA:- +CAT:pesticide;EN:Dimethomorph;MW:387.86;EXA:- : <30,?6,1:O,4:N,@4,\,//O,!,!!`1,!,|,Ph,{4,5}:/O!,||,@9,\,Ph,-3:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Silafluofen;MW:408.588;EXA:- +CAT:pesticide;EN:Silafluofen;MW:408.588;EXA:- : <30,Ph,@5,\,O,!,Ph,-1:/F,@10,\,!3,Si,??,!,Ph,-3:/O!2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Di-allate;MW:270.212;EXA:- +CAT:pesticide;EN:Di-allate;MW:270.212;EXA:- : <-30,!?!,N,!,//O,!,S,!2,!!,!,Cl,3:/?!,7:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Daimuron;MW:268.4;EXA:- +CAT:pesticide;EN:Daimuron;MW:268.4;EXA:- : <30,Ph,@4,\,??,!,NH,!,//O,!,NH,!,Ph,-3:/_ ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Thiacloprid;MW:252.72;EXA:- +CAT:pesticide;EN:Thiacloprid;MW:252.72;EXA:- : <30,Ph,1:N,6:/Cl,@3,\,!,<-12,|,?5,1:N,3:S,@-4,\\,N,!,CN ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Thiabendazole;MW:201.247;EXA:- +CAT:pesticide;EN:Thiabendazole;MW:201.247;EXA:- : <30,Ph,3=?5,8=dl,9:NH,7:N,@8,\,|,?5,{1,4}=dl,3:S,5:N ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Thiamethoxam;MW:291.71;EXA:- +CAT:pesticide;EN:Thiamethoxam;MW:291.71;EXA:- : <30,?6,2:O,{4,6}:N,6:/_,@5,\\,N,!,NO2,@4,\,!,|,?5,{1,3}=dl,3:N,5:S,4:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Tebuthiuron;MW:228.3;EXA:- +CAT:pesticide;EN:Tebuthiuron;MW:228.3;EXA:- : <18,?5,{3,5}=dl,{4,5}:N,2:S,1:/??!,@3,\,N,?!,//O,!,NH,! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Tebufenozide;MW:352.5;EXA:- +CAT:pesticide;EN:Tebufenozide;MW:352.5;EXA:- : <30,Ph,6:/!,@3,\,//O,!,NH,!,N,/??!,!,//O,!,|,Ph,{3,5}:/_ ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Teflubenzuron;MW:381.1;EXA:- +CAT:pesticide;EN:Teflubenzuron;MW:381.1;EXA:- : <30,Ph,{2,4}:/F,@3,\,//O,!,NH,!,//O,!,NH,!,|,Ph,{3,5}:/Cl,{4,6}:/F ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Tridemorph;MW:297.5;EXA:- +CAT:pesticide;EN:Tridemorph;MW:297.5;EXA:- : <30,?6,3:N,6:O,{1,5}:/_,3:/!12 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Triflumuron;MW:358.701;EXA:- +CAT:pesticide;EN:Triflumuron;MW:358.701;EXA:- : <30,Ph,4:/Cl,@3,\,//O,!,NH,!,//O,!,NH,!,|,Ph,@5,\,O,!,CF3 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Naproanilide;MW:291.35;EXA:- +CAT:pesticide;EN:Naproanilide;MW:291.35;EXA:- : <30,Ph,4=Ph,@8,\,O,!?!,//O,!,NH,!,Ph ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Novaluron;MW:492.706;EXA:- +CAT:pesticide;EN:Novaluron;MW:492.706;EXA:- : <30,Ph,{2,4}:/F,@3,\,//O,!,NH,!,//O,!,NH,!, Ph,-4:/Cl,@-3,\,O,!,/F^-35,/F^35,!,/F,!,O,!,CF3 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Pyraclostrobin;MW:387.817;EXA:- +CAT:pesticide;EN:Pyraclostrobin;MW:387.817;EXA:- : <30,Ph,@3,\,!,O,!,<12,|,?5,{2,5}=dl,{4,5}:N, @4,12,Ph,-3:/Cl,||,@2,\,N,/O!,!,COO! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Pirimicarb;MW:238.291;EXA:- +CAT:pesticide;EN:Pirimicarb;MW:238.291;EXA:- : <30,Ph,{1,5}:N,{2,3}:/_,6:/N?!,@4,\,O,!,//O,!,N,?! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Fenoxycarb;MW:301.35;EXA:- +CAT:pesticide;EN:Fenoxycarb;MW:301.35;EXA:- : <30,Ph,@5,\,O,!,Ph,@-3,\,O,!3,NH,!,//O,!,O,!2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Fenobucarb;MW:207.3;EXA:- +CAT:pesticide;EN:Fenobucarb;MW:207.3;EXA:- : <30,Ph,5:/?!2,@4,\,O,!,//O,!,NH! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Ferimzone;MW:254.337;EXA:- +CAT:pesticide;EN:Ferimzone;MW:254.337;EXA:- : <30,Ph,4:/_,@3,\,/_,!!,N,!,NH,!,|,Ph,{2,6}:N,{3,5}:/_ ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Fenamidone;MW:311.403;EXA:- +CAT:pesticide;EN:Fenamidone;MW:311.403;EXA:- : <18,?5,4=dl,{3,5}:N,2://O,@3,\,NH,!,Ph,4:/S!,1^52:*/_,1^-48:/*Ph ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Fenpyroximate;MW:421.49;EXA:- +CAT:pesticide;EN:Fenpyroximate;MW:421.49;EXA:- : <-6,?5,{3,5}=db,{1,2}:N,{2,5}:/_,@3,-15,O,!,Ph, @4,\,!!,N,!,O,!2,|,Ph,@4,\,//O,-60,O,!4 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Phenmedipham;MW:300.32;EXA:- +CAT:pesticide;EN:Phenmedipham;MW:300.32;EXA:- : <30,Ph,5:/_,@3,\,NH,!,//O,!,O,!,Ph,@-4,\,NH,!,//O,!,O! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Butafenacil;MW:474.817;EXA:- +CAT:pesticide;EN:Butafenacil;MW:474.817;EXA:- : <30,?6,6=dl,{3,5}:N,{2,4}://O,5:/_,6:/CF3, @3,\,Ph,-3:/Cl,@-2,\,//O,!,O,!,??,!,//O,!,O,!2,!! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Flufenacet;MW:363.331;EXA:- +CAT:pesticide;EN:Flufenacet;MW:363.331;EXA:- : <6,?5,{2,5}=dl,{1,2}:N,4:S,5:/CF3,@3,\,O,!,-60,//O,!,N,/?!,!,|,Ph,4:/F ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Flufenoxuron;MW:488.77;EXA:- +CAT:pesticide;EN:Flufenoxuron;MW:488.77;EXA:- : <30,Ph,{2,4}:/F,@3,\,//O,!,NH,!,//O,!,NH,!,Ph,-1:/F,@-3,\,O,!,|,Ph,4:/CF3,6:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Fluridone;MW:329.3;EXA:- +CAT:pesticide;EN:Fluridone;MW:329.3;EXA:- : <30,?6,{3,6}=dl,2:N,2:/_,5://O,@4,\,Ph,-4:/CF3,6:/Ph ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Propaquizafop;MW:443.884;EXA:- +CAT:pesticide;EN:Propaquizafop;MW:443.884;EXA:- : <90,Ph,3=?6,{8,10}=dl,{7,10}:N,1:/Cl, @8,\,O,!,|,Ph,@4,\,O,|,!2,//O,!,O,!,-60,!,O,-60,N,-60~dr,!,{2,9}:/_ ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Hexaflumuron;MW:461.14;EXA:- +CAT:pesticide;EN:Hexaflumuron;MW:461.14;EXA:- : <30,Ph,{2,4}:/F,@3,\,//O,!,NH,!,//O,!,NH,!, |,Ph,{3,5}:/Cl,@4,\,O,!,/F^-35,/F^35,!,/F,!,F ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Hexathiazox;MW:352.877;EXA:- +CAT:pesticide;EN:Hexathiazox;MW:352.877;EXA:- : <30,?6,@3,\,NH,!,//O,!,<-24,|,?5,1:N,3:S,2://O,5:/_,@4,\,Ph,-3:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Pencycuron;MW:328.84;EXA:- +CAT:pesticide;EN:Pencycuron;MW:328.84;EXA:- : <30,Ph,6:/Cl,@3,\,!,N,/?5,!,//O,!,NH,!,Ph ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Bendiocarb;MW:223.228;EXA:- +CAT:pesticide;EN:Bendiocarb;MW:223.228;EXA:- : <30,Ph,5=?5,{7,9}:O,8:??,@4,\,O,!,//O,!,NH! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Pentoxazone;MW:353.774;EXA:- +CAT:pesticide;EN:Pentoxazone;MW:353.774;EXA:- : <66,?5,5://?!,1:O,3:N,{2,4}://O,@3,\,|,Ph,4:/Cl,6:/F,@3,\,O,!,?5 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Boscalid;MW:343.21;EXA:- +CAT:pesticide;EN:Boscalid;MW:343.21;EXA:- : <30,Ph,5:N,4:/Cl,@3,\,//O,!,NH,!,Ph,@-1,\,Ph,-3:/Cl ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Methabenzthiazuron;MW:221.3;EXA:- +CAT:pesticide;EN:Methabenzthiazuron;MW:221.3;EXA:- : Ph,3=?5,9=dl,7:S,9:N,@8,\,N,?!,//O,!,NH,! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Methoxyfenozide;MW:368.48;EXA:- +CAT:pesticide;EN:Methoxyfenozide;MW:368.48;EXA:- : <30,Ph,2:/_,1:/O!,@3,\,//O,!,NH,!,N,/??!,!,//O,!,|,Ph,{3,5}:/_ ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Monolinuron;MW:214.6;EXA:- +CAT:pesticide;EN:Monolinuron;MW:214.6;EXA:- : <30,Ph,6:/Cl,@3,\,NH,!,//O,!,N,?!,O,! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Lactofen;MW:461.78;EXA:- +CAT:pesticide;EN:Lactofen;MW:461.78;EXA:- : <30,Ph,4:/Cl,6:/CF3,@3,\,O,!,Ph,-3:/NO2,@-4,\,//O,!,O,!?!,//O,!,O,!2 ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Linuron;MW:249.1;EXA:- +CAT:pesticide;EN:Linuron;MW:249.1;EXA:- : <30,Ph,{1,6}:/Cl,@3,\,NH,!,//O,!,N,?!,O,! ; %------------------------------------------------------------------------------ -Cat:pesticide;EN:Lufenuron;MW:511.15;EXA:- +CAT:pesticide;EN:Lufenuron;MW:511.15;EXA:- : <30,Ph,{2,4}:/F, @3,\,//O,!,NH,!,//O,!,NH,!,Ph,{-1,-4}:/Cl,@-3,\,O,!,/F^35,/F^-35,!,/F,!,CF3 ; %****************************************************************************** -Cat:antibacterial;EN:Sulfacetamide;MW:214.239;EXA:- +CAT:antibacterial;EN:Sulfacetamide;MW:214.239;EXA:- : <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,//O,! ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Sulfatiazole;MW:255.31;EXA:- +CAT:antibacterial;EN:Sulfatiazole;MW:255.31;EXA:- : <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,?5,{1,3}=dl,2:N,5:S ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Chlopidol;MW:192.039;EXA:- +CAT:antibacterial;EN:Chlopidol;MW:192.039;EXA:- : <30,Ph,{1,3}:/_,2:N,{4,6}:/Cl,5:/OH ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Sulfadiadine;MW:250.276;EXA:1 +CAT:antibacterial;EN:Sulfadiadine;MW:250.276;EXA:- : <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,6}:N ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Levamisole;MW:204.29;EXA:- +CAT:antibacterial;EN:Levamisole;MW:204.29;EXA:- : ?5,3=?5,6=dl,2:S,{4,6}:N,@7,\,Ph ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:5-(Propylsulphonyl)-1-H-Benzimidazole-2-Amine;MW:239.29;EXA:- +CAT:antibacterial;EN:5-(Propylsulphonyl)-1-H-Benzimidazole-2-Amine;MW:239.29;EXA:- : <30,Ph,3=?6,8=dl,7:N,9:NH,6:/S!3,8:/NH2 ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Sulfapyrizine;MW:249.288;EXA:- +CAT:antibacterial;EN:Sulfapyrizine;MW:249.288;EXA:- : <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,6:N ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Marbofloxacin;MW:362.361;EXA:- +CAT:antibacterial;EN:Marbofloxacin;MW:362.361;EXA:- : <30,Ph,{3,2--7}=?6,9=dl,6:/F,{7,13}:N,11:O,9:/COOH,10://O,13:/_, @1,\,|,?6,{1,4}:N,4:/_ ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Sulfamerazine;MW:264.303;EXA:- +CAT:antibacterial;EN:Sulfamerazine;MW:264.303;EXA:- : <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,6}:N,3:/_ ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Trimethoprim;MW:290.323;EXA:- +CAT:antibacterial;EN:Trimethoprim;MW:290.323;EXA:- : <30,Ph,{1,5}:N,{2,6}:/NH2,@3,\,!,|,Ph,{3,4,5}:/O! ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Ofloxacin;MW:361.373;EXA:- +CAT:antibacterial;EN:Ofloxacin;MW:361.373;EXA:- : <30,Ph,{3,2--7}=?6,9=dl,7:N,11:O, 6:/F,9:/COOH,10://O,13:/_,@1,\,|,?6,{1,4}:N,4:/_ ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Ciprofloxacin;MW:331.347;EXA:- +CAT:antibacterial;EN:Ciprofloxacin;MW:331.347;EXA:- : <30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O,@1,\,|,?6,1:N,4:NH ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Enrofloxacin;MW:359.401;EXA:- +CAT:antibacterial;EN:Enrofloxacin;MW:359.401;EXA:- : <30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O,@1,\,|,?6,{1,4}:N,4:/! ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Danofloxacin;MW:357.385;EXA:- +CAT:antibacterial;EN:Danofloxacin;MW:357.385;EXA:- : <30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O, @1,\,|,?6,@2,-200`1.1,&5,{1,4}:N,4:*/_ ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Ormetoprim;MW:274.324;EXA:- +CAT:antibacterial;EN:Ormetoprim;MW:274.324;EXA:- : <30,Ph,{1,5}:N,{2,6}:/NH2,@3,\,!,|,Ph,2:/_,{4,5}:/O! ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Sulfadimidine;MW:278.33;EXA:- +CAT:antibacterial;EN:Sulfadimidine;MW:278.33;EXA:- : <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,4}:N,{3,5}:/_ ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Orbifloxacin;MW:395.382;EXA:- +CAT:antibacterial;EN:Orbifloxacin;MW:395.382;EXA:- : <30,Ph,-4=?6,9=dl,7:N,{2,5,6}:/F,7:/?3,9:/COOH,10://O, @1,\,|,?6,1:N,{3,5}:*/_,4:NH ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Sulfamethoxypyridazine;MW:280.302;EXA:- +CAT:antibacterial;EN:Sulfamethoxypyridazine;MW:280.302;EXA:- : <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{5,6}:N,4:/O! ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Sarafloxacin;MW:385.371;EXA:- +CAT:antibacterial;EN:Sarafloxacin;MW:385.371;EXA:- : <30,Ph,3=?6,9=dl,7:N,6:/F,9:/COOH,10://O,@1,\,?6,-6:N,-3:NH,@7,\,Ph,-3:/F ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Difloxacin;MW:399.398;EXA:- +CAT:antibacterial;EN:Difloxacin;MW:399.398;EXA:- : <30,Ph,-4=?6,9=dl,7:N,6:/F,9:/COOH,10://O,@1,\,|,?6,{1,4}:N,4:/_, ||,@7,\,Ph,-3:/F ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Sulfamonomethoxine;MW:280.302;EXA:- +CAT:antibacterial;EN:Sulfamonomethoxine;MW:280.302;EXA:- : <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,4}:N,3:/O! ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Sulfachlorpyridazine;MW:284.723;EXA:- +CAT:antibacterial;EN:Sulfachlorpyridazine;MW:284.723;EXA:- : <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{5,6}:N,4:/Cl ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Sulfadoxine;MW:310.328;EXA:- +CAT:antibacterial;EN:Sulfadoxine;MW:310.328;EXA:- : <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{4,6}:N,{2,3}:/O! ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Sulfamethoxazole;MW:253.276;EXA:- +CAT:antibacterial;EN:Sulfamethoxazole;MW:253.276;EXA:- : <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,?5,{2,5}=dl,4:O,5:N,3:/_ ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Pirimethamin;MW:248.714;EXA:- +CAT:antibacterial;EN:Pirimethamin;MW:248.714;EXA:- : <30,Ph,6:/Cl,@3,\,Ph,{-2,-4}:N,-1:/!,{-3,-5}:/NH2 ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Oxibendazole;MW:249.27;EXA:- +CAT:antibacterial;EN:Oxibendazole;MW:249.27;EXA:- : <30,Ph,-4=?5,9=dl,7:NH,9:N,1:/O!3,@8,\,NH,!,COOH ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Oxolinic acid;MW:261.233;EXA:- +CAT:antibacterial;EN:Oxolinic acid;MW:261.233;EXA:- : <30,Ph,3=?6,6=?5,9=dl,7:N,{11,13}:O,10://O,7:/!,9:/COOH ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Sulfabenzamide;MW:276.31;EXA:- +CAT:antibacterial;EN:Sulfabenzamide;MW:276.31;EXA:- : <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,//O,!,Ph ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Ethopabate;MW:237.255;EXA:- +CAT:antibacterial;EN:Ethopabate;MW:237.255;EXA:- : <30,Ph,1:/NHCO!,3:/O!2,4:/COO! ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Sulfadimethoxine;MW:310.33;EXA:- +CAT:antibacterial;EN:Sulfadimethoxine;MW:310.33;EXA:- : <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,4}:N,{3,5}:/O! ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Sulfaquinoxaline;MW:300.337;EXA:- +CAT:antibacterial;EN:Sulfaquinoxaline;MW:300.337;EXA:- : <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,3=Ph,{2,5}:N ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Nalidixic acid;MW:232.239;EXA:- +CAT:antibacterial;EN:Nalidixic acid;MW:232.239;EXA:- : <30,Ph,3=?6,9=dl,{5,10}:N,6:/_,7://O,8:/COOH,10:/! ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Flubendazole;MW:313.288;EXA:- +CAT:antibacterial;EN:Flubendazole;MW:313.288;EXA:- : <30,Ph,-4=?5,9=dl,7:NH,9:N,@1,\,O,!,Ph,@8,\,NH,!,COO! ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Flumequine;MW:261.225;EXA:- +CAT:antibacterial;EN:Flumequine;MW:261.225;EXA:- : <30,Ph,{3,2--7}=?6,9=dl,7:N,6:/F,9:/COOH,10://O,13:/_ ; %------------------------------------------------------------------------------ -34;Cat:antibacterial;EN:Sulfanitran;MW:335.334;EXA:- +34;CAT:antibacterial;EN:Sulfanitran;MW:335.334;EXA:- : <30,Ph,@1,\,NH,!,//O,!,@4,\,SOO,!,NH,!,|,Ph,4:/NO2 ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Xylazine;MW:220.334;EXA:- +CAT:antibacterial;EN:Xylazine;MW:220.334;EXA:- : <30,?6,3=dl,2:S,4:N,@3,\,NH,!,|,Ph,{2,6}:/_ ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Famphur;MW:325.3;EXA:- +CAT:antibacterial;EN:Famphur;MW:325.3;EXA:- : <-30,!,O,!,P,//S,/O!^160,!,O,!,Ph,@-3,\,SOO,!,N!,! ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Lincomycin;MW:406.54;EXA:1 +CAT:antibacterial;EN:Lincomycin;MW:406.54;EXA:1 : <6,?5,5:N,5:*/_,2:*/!2, @3,\*,//O,!,NH,!,!~wb,?6,-1:O,{-3',-4,-5}:*/OH,-2:/*S!,@8,-30,/_,60,OH ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:2-acethylamino-5-nitrothiazole;MW:187.178;EXA:- +CAT:antibacterial;EN:2-acethylamino-5-nitrothiazole;MW:187.178;EXA:- : <18,?5,{2,5}=dl,2:N,4:S,3:/NHCO!,5:/NO2 ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Chlorsulron;MW:357.77;EXA:- +CAT:antibacterial;EN:Chlorsulron;MW:357.77;EXA:- : <30,Ph,6:/NH2,@1,\,SOO,!,NH2,@3,\,SOO,!,NH2,@4,\,/Cl,60~dl,/Cl,!,Cl ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Florfenicol;MW:358.21;EXA:- +CAT:antibacterial;EN:Florfenicol;MW:358.21;EXA:- : <30,Ph,@1,\,SOO,!,@4,\,/OH,!,/!F,!,NH,!,//O,!,/Cl,!,Cl ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Thiamphenicol;MW:355;EXA:- +CAT:antibacterial;EN:Thiamphenicol;MW:355;EXA:- : <30,Ph,@1,\,SOO,!,@4,\,/OH,!,/!OH,!`1.1,NH,!`1.1,//O,!,/Cl,!,Cl ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Oxadiargyl;MW:341.19;EXA:- +CAT:antibacterial;EN:Oxadiargyl;MW:341.19;EXA:- : <30,Ph,{1,3}:/Cl,6:/'(O,!2,!!!),@4,\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??! ; %------------------------------------------------------------------------------ -Cat:antibacterial;EN:Oxaziclomefone;MW:376.277;EXA:- +CAT:antibacterial;EN:Oxaziclomefone;MW:376.277;EXA:- : <30,?6,6=dl,4:N,2:O,1:/_,5://O,6:/Ph,@4,\,??,!,|,Ph,{3,5}:/Cl ; %****************************************************************************** -Cat:biological;EN:Okadaic acid;MW:805.00;EXA:2 +CAT:biological;EN:Okadaic acid;MW:805.00;EXA:2 : <30,?6,@4,?6,@-4,\,!3,<-12,?5,@-3,<-12,?6,-3=?6,@-3,*\,!3, ?6,@-4,?6,@6,\,!,/*_^-40,*/OH^20,!,//O,!1,OH, @@ -2833,7 +2833,7 @@ Cat:biological;EN:Okadaic acid;MW:805.00;EXA:2 32:*/H^60,10:/_,{12,31,37'}:*/_,27://_,28:/OH,{3,29}:/*OH ; %------------------------------------------------------------------------------ -Cat:antibiotics;EN:Vancomycin;MW:1449.25;EXA:2 +CAT:antibiotics;EN:Vancomycin;MW:1449.25;EXA:2 : <-30,#1,!12,{1,3,12}=zf,7=wf,60,60,Ph,@-3,\,O,!,Ph,@-4,\,O,!,Ph,@-3,\,&1, @7,&26,@$1,60,60,NH,60,-60,Ph,@-1,\,Ph,@-2,&4,##, @@ -2844,7 +2844,7 @@ Cat:antibiotics;EN:Vancomycin;MW:1449.25;EXA:2 @-1,\*,O,!~wb,|,?6`.7,6:O,{3'^35,5}:*/_,3^-35:/NH2,4:/*OH, ; %------------------------------------------------------------------------------ -Cat:biological;EN:Maitotoxin;MW:3425.86;EXA:- +CAT:biological;EN:Maitotoxin;MW:3425.86;EXA:2 : <55.8,?6,-4=?7 ,{-4,-3,-3,-3}=?6,@-3,\,!3,?6,{-4,-3,-3,-3}=?6,@-3,\,?6,-3=?6, @-3,\,!3,60,<-30,?6,-3=?6,@-3,30,<30,?6,{-3,-3}=?6,-3=?7,{-4,-3,-3}=?6, diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp b/Master/texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp index 2dd08fb8043..85e83b888d7 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf2graph.mp @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% mcf2graph ver 4.92 Copyright (c) 2013-2023 Akira Yamaji +% mcf2graph ver 5.00 Copyright (c) 2013-2023 Akira Yamaji % % Permission is hereby granted, free of charge, to any person obtaining a copy of this software % and associated documentation files (the "Software"), to deal in the Software without restriction, @@ -26,28 +26,29 @@ % Set outputformat to "png" (.png) : mpost -s ahangle=1 FILENAME % Set outputformat to "eps" (.eps) : mpost -s ahangle=2 FILENAME % Set outputformat to "eps" (.mps) : mpost -s ahangle=3 FILENAME -% Set output information aux file (for TeX) : mpost -s ahlength=1 FILENAME -% Set output information aux file (for spread sheet) : mpost -s ahlength=2 FILENAME -% Set output aux library file : mpost -s ahlength=3 FILENAME % Set output MOL file (V2000) : mpost -s ahlength=5 FILENAME % Set output MOL file (V3000) : mpost -s ahlength=6 FILENAME % Set output report : mpost -s ahlength=7 FILENAME %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -message "* This is mcf2graph ver 4.92 2023.01.29"; +message "* This is mcf2graph ver 5.00 2023.05.07"; tracingstats:=1; prologues:=3; warningcheck:=0; %------------------------------------------------------------------------------------------------- newinternal string EN_; numeric save_num[],parts_com[][],parts_par[][],parts_cnt[],tbl_atom[],tbl_group[][],tbl_atom_wt[], - tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],at_char[]; -string save_str[],tbl_atom_str[],str_tbl[],tag[],info_s[],arg_s[],aux_delimiter,default_library, + tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],at_char[],mc_indent[],op_indent[],ex_indent[], + ad_indent[],unit_lines[],info[]; +string row[][],save_str[],tbl_atom_str[],str_tbl[],arg_s[],mc[],ex[],ad[],op[],tag[], + lib_tag[][],lib_val[][],mc,ex,ad,op,aux_delimiter,default_library,sC,sI,sS,sT,sV, + EN,FM,MW,MI,CAT,JN,CAS,USE,EXA,EXB, file_input,file_output,default_temp_file,mpfont,atomfont,tempc,temps,blanks; pair save_pair[],msize,mposition,fsize,fmargin,dum,save_mposition; %------------------------------------------------------------------------------------------------- fig_num:=str_cnt:=tbl_cnt:=mangle:=sw_expand:=sw_frame:=sw_trimming:=sw_ext_all:=sw_abbreviate:=0; -sw_numbering:=sw_output:=0; numbering_start:=1; numbering_end:=4095; +sw_comment:=sw_output:=sw_numbering:=0; numbering_start:=1; numbering_end:=4095; %------------------------------------------------------------------------------------------------- -aux_max:=max_inf_num:=20; aux_delimiter:=";"; blanks:= " "; dum:=(-4091,0); -for i=1 upto aux_max: tag[i]:=""; endfor +aux_delimiter:=";"; blanks:= " "; dum:=(-4091,0); +tag_cnt:=0; +for s="No","EN","JN","MW","MI","FM","CAT","CAS","USE","EXA","EXB": tag[incr tag_cnt]:=s; endfor Fig:=1; Mcode:=2; Calc:=4; Info:=8; Table:=16; Report:=32; MOL2k:=64; MOL3k:=128; Atom:=8; Bond:=16; Group:=32; Mol:=64; Outside:=1; Inside:=2; Bothside:=Outside+Inside; %------------------------------------------------------------------------------------------------- @@ -75,12 +76,13 @@ def sbp(expr m,n)expr p=subpath(m*length(p),n*length(p)) of p enddef; %------------------------------------------------------------------------------------------------- vardef fsr(expr n)(expr s)= (substring(0,n-length(s)) of blanks)&s enddef; vardef fsl(expr n)(expr s)= s&(substring(0,n-length(s)) of blanks) enddef; -vardef fdr(expr n)(expr s)= fsr(n)(decimal(s)) enddef; +vardef fdr(expr n)(expr s)= + if length(decimal(s))>n: substring (0,n) of decimal(s) else: fsr(n)(decimal(s)) fi enddef; vardef fdl(expr n)(expr s)= fsl(n)(decimal(s)) enddef; def printf expr s= write s to file_output enddef; def warning(expr s)= message "% "&decimal(fig_num)&fdr(3)(incr warning_cnt)&")"&s; enddef; %================================================================================================= -default_library:="mcf_library.mcf"; default_temp_file:="temp.mcf"; +default_library:="main_lib.mcf"; default_temp_file:="temp.mcf"; mpfont:="uhvr8r"; atomfont:="draw"; defaultfont:=mpfont; %--default ahangle=45--------------------------------------------------------------------- if ahangle=1: outputformat:="png"; hppp:=vppp:=0.12; % png format(600dpi) @@ -90,36 +92,29 @@ ef ahangle=3: outputformat:="eps"; % eps format(.mps) ef ahangle=45: outputformat:="svg"; % svg format *default fi %--default ahlength=4--------------------------------------------------------------------- -if ahlength=1: sw_output:=Info; % output aux file -ef ahlength=2: sw_output:=Info+Table; % output aux file(Table mode) -ef ahlength=3: sw_output:=Info+Mcode; % output aux library -ef ahlength=4: sw_output:=Fig; % output figure *default +if ahlength=4: sw_output:=Fig; % output figure *default ef ahlength=5: sw_output:=MOL2k; % output MOL(V2000) ef ahlength=6: sw_output:=MOL3k; % output MOL(V3000) ef ahlength=7: sw_output:=Report; % output report fi %-- default bboxmargin=2------------------------------------------------------------------ -if bboxmargin=3: ext(defaultfont:=mpfont; defaultscale:=.3; label.rt(inf_EN,(0,0));) +if bboxmargin=3: ext(defaultfont:=mpfont; defaultscale:=.3; label.rt(EN,(0,0));) ef bboxmargin=4: sw_output:=Fig+Calc; ext(defaultfont:=mpfont; defaultscale:=.3; - label.rt(inf_EN&" / "&cal_MW&" / "&decimal(num_MW-scantokens(inf_MW)),(0,0));) fi + label.rt(EN&" / "&MW&" / "&decimal(num_MW-scantokens(MW)),(0,0));) fi %--default outputtemplate:="%j-%3c."&"svg"------------------------------------------------ if outputformat="svg": outputtemplate:="s%3c-%{EN_}.svg"; ef outputformat="png": outputtemplate:="p%3c-%{EN_}.png"; ef (outputformat="eps")and(ahangle=3): outputtemplate:="%j-%3c.mps"; else: outputtemplate:="%j-%3c."&outputformat; fi %----------------------------------------------------------------------------------------- -if sw_output>=Info: - message "* jobname="&jobname; message "* numbersystem="&numbersystem; - if (ahlength=1)or(ahlength=2): - message "* output information file"; message "* file name="&jobname&"-info.aux"; - message "* info delimiter="&aux_delimiter; - ef ahlength=3: message "* output library file"; - message "* library file name="&jobname&"-lib.aux"; - ef ahlength=5: message "* output MOL file(V2000)"; message "* "&jobname&"-nnn-"&"inf_EN"&".mol"; - ef ahlength=6: message "* output MOL file(V3000)"; message "* "&jobname&"-nnn-"&"inf_EN"&".mol"; - ef ahlength=7: message "* output report file"; message "* file name="&jobname&"-report.txt"; - fi +message "* jobname="&jobname; +message "* numbersystem="&numbersystem; +message "* outputformat="&outputformat; +message "* outputtemplate="&outputtemplate; +if ahlength=5: message "* output MOL file(V2000)"; message "* "&jobname&"-nnn-"&"EN"&".mol"; +ef ahlength=6: message "* output MOL file(V3000)"; message "* "&jobname&"-nnn-"&"EN"&".mol"; +ef ahlength=7: message "* output report file"; message "* file name="&jobname&"-report.txt"; fi clearit; %-------------------------------------------------------------------------------------------------- @@ -134,6 +129,7 @@ max_blength:=10mm; blength:=mangle:=0; max_labelsize:=20mm; dottedline_gap:=1.5; fsize:=(30mm,20mm); fmargin:=(0.4mm,0.4mm); msize:=(1,1); mposition:=(0.5,0.5); %=== bboxmargin:=0; % 2bp => 0 ==================================================================== ahangle:=45; ahlength:=4; defaultsize:=8; defaultscale:=1; labeloffset:=3; ext_defaultline:=0.5; +outputformatoptions:=""; lonepairdiam:=lonepairspace:=circlediam:=circlepen:=bboxmargin:=0; mc_length:=100; %================================================================================================== parts_emb_start:=1000; % 1001 => 2000 for embedded parts (max 1900) @@ -177,155 +173,141 @@ def restore_par(text t)= nA:=nB:=nC:=0; endfor enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -def beginfigm(text s)= +def beginfigm= begingroup - save ',mc,f_ext,blen,ext,add,ang_br,fw_n,bw_n,at_colon,info_cnt,group_num,bond_cntA,warning_cnt, - hideH,hideH_cnt,filter_s,mc_indent,cntM,cntA,cntB,minX,minY,maxX,maxY,posA,posM,lineB, - sB,eB,angB,angA,lenB,angX,numS,sumA,bond_num,wdM,htM,chargeA,addA,add_rot,cal_FM,cal_MW, - cal_MI,inf_Cat,inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW,mol_pic, - sC,sI,sS,sT,sV,color_list,unit_cnt,f_end,semic_cnt,f_match,var_n,tag_a,var_a; - numeric mc_indent[],op_indent[],ex_indent[],ad_indent[],hideH[],lineB[],sB[],eB[],angB[],angA[], - lenB[],angX[],strA[],sumA[],bond_num[],wdM[],htM[],chargeA[],addA[],add_rot[]; + save ',f_ext,blen,ext,add,ang_br,fw_n,bw_n,at_colon,at_dot,info_cnt,group_cnt,bond_cntA,firstc, + warning_cnt,hideH,hideH_cnt,cntM,cntA,cntB,minX,minY,maxX,maxY,posA,posM,lineB,sB,eB,angB, + angA,lenB,angX,numS,sumA,bond_num,wdM,htM,chargeA,addA,add_rot,mol_pic,color_list,filter_s, + no,mw,mi,fm; + numeric hideH[],lineB[],sB[],eB[],angB[],angA[],lenB[],angX[],strA[],sumA[],bond_num[], + wdM[],htM[],chargeA[],addA[],add_rot[]; pair posA[],posM[][]; - string mc[],ex[],ad[],op[],tag_a[],var_a[],mc,ex,ad,op,filter_s,cal_FM,cal_MW,cal_MI,inf_Cat, - inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW,sC,sI,sS,sT,sV,firstc; + string mi,no,fm,mw,firstc,filter_s; picture mol_pic[]; color color_list[]; %------------------------------------------------------------------------------------------------ store_par(parameter_list); - %------------------------------------------------------------------------------------------------ + no:=mc:=ex:=ad:=op:=temps:=mw:=mi:=fm:=filter_s:=""; + EN:=JN:=MW:=FM:=MI:=CAS:=CAT:=EXA:=EXB:=USE:="-"; + f_ext:=cntM:=mc_row:=ex_row:=ad_row:=op_row:=info_cnt:=0; let ext=ext_to_fig; let add=add_to_molecule; def '=read_ud enddef; - %------------------------------------------------------------------------------------------------ - inf_NO:=inf_EN:=inf_JN:=inf_MW:=inf_FM:=inf_CAS:=inf_Cat:=inf_EXA:=inf_EXB:="-"; - mc:=ex:=ad:=op:=temps:=cal_MW:=cal_MI:=cal_FM:=filter_s:=""; file_input:=default_library; - %------------------------------------------------------------------------------------------------ parts_num:=parts_usr_start; parts_int:=parts_int_start; - fig_num:=fig_num+1; f_ext:=cntM:=mc_row:=ex_row:=ad_row:=op_row:=info_cnt:=f_EOF:=0; - %------------------------------------------------------------------------------------------------ - for list=s: - at_colon:=scan_c(":",list); firstc:=subc(1,list); - fw_n:=scan_char(" ",list,1,2); bw_n:=scan_char(" ",list,-1,2); - if firstc=":": mc_indent[incr mc_row]:=fw_n-2; - mc[mc_row]:=substring(fw_n-1,bw_n) of list; mc:=mc&mc[mc_row]; - ef firstc="*": ex_indent[incr ex_row]:=fw_n-2; - ex[ex_row]:=substring(fw_n-1,bw_n) of list; ex:=ex&ex[ex_row]; - ef firstc="+": ad_indent[incr ad_row]:=fw_n-2; - ad[ad_row]:=substring(fw_n-1,bw_n) of list; ad:=ad&ad[ad_row]; - ef firstc="=": op_indent[incr op_row]:=fw_n-2; - op[op_row]:=substring(fw_n-1,bw_n) of list; op:=op&op[op_row]; - ef at_colon>=1: - info_s[incr info_cnt]:=list; - sT:=substring(0,at_colon-1) of list; sV:=substring(at_colon,length(list)) of list; - if sT="f": if scan_c(".",sV)=0: file_input:=sV&".mcf"; else: file_input:=sV; fi - ef sT="t": temps:=sV; - ef sT="v": pickup_data_unit(temps,sV,1); - ef sT="v+": pickup_data_unit(temps,sV,0); - else: if known scantokens("inf_"&sT): scantokens("inf_"&sT):=sV; fi fi fi - endfor - if inf_EN<>"-": EN_:=forbidden_to_underbar(inf_EN); fi - %------------------------------------------------------------------------------------------------ + fig_num:=fig_num+1; mol_pic[0]:=nullpicture; enddef; -%================================================================================================== +%-------------------------------------------------------------------------------------------------- def endfigm= - if f_EOF=0: - %-------------------------------------------------------------------------------------------- - if scan_bit(sw_output,Fig): - beginfig(fig_num) - %------------------------------------------------------------------------------------------ - if cntM>=1: - if sw_ext_all=1: ext_to_fig(EXT_ALL); fi - if sw_trimming>=1: - nA:=nC:=4095; nB:=nD:=-4095; - for i=1 upto cntM: - if xpart(posM[1][i])<nA: nA:=xpart(posM[1][i]); fi - if xpart(posM[2][i])>nB: nB:=xpart(posM[2][i]); fi - if ypart(posM[1][i])<nC: nC:=ypart(posM[1][i]); fi - if ypart(posM[2][i])>nD: nD:=ypart(posM[2][i]); fi - endfor - fig_wd:=nB-nA+2margin_lr; fig_ht:=nD-nC+2margin_tb; fsize:=(fig_wd,fig_ht); - for i=1 upto cntM: - posM[0][i]:=posM[0][i]+(margin_lr-nA,margin_tb-nC); - posM[1][i]:=posM[1][i]+(margin_lr-nA,margin_tb-nC); - endfor - fi - %---------------------------------------------------------------------------------------- - if scan_bit(sw_frame,Outside): draw_frame((0,0),fig_wd,fig_ht,thickness_frame); - else: draw_corner((0,0),fig_wd,fig_ht,0.004); - fi - if scan_bit(sw_frame,Inside): - draw_frame((margin_lr,margin_tb),fig_wd-2margin_lr,fig_ht-2margin_tb,thickness_frame); - fi + %--------------------------------------------------------------------------------------------- + if cntM>=1: + %-------------------------------------------------------------------------------------------- + if scan_bit(sw_output,Fig): + if EN<>"-": EN_:=forbidden_to_underbar(EN); fi + beginfig(fig_num) + %------------------------------------------------------------------------------------------ + if sw_ext_all=1: ext_to_fig(EXT_ALL); fi + if sw_trimming>=1: + nA:=nC:=4095; nB:=nD:=-4095; for i=1 upto cntM: - addto currentpicture also mol_pic[i] shifted posM[0][i]; mol_pic[i]:=nullpicture; - if scan_bit(sw_frame,Mol): ext(draw_frame(p[i],w[i],h[i],thickness_frame)) fi + if xpart(posM[1][i])<nA: nA:=xpart(posM[1][i]); fi + if xpart(posM[2][i])>nB: nB:=xpart(posM[2][i]); fi + if ypart(posM[1][i])<nC: nC:=ypart(posM[1][i]); fi + if ypart(posM[2][i])>nD: nD:=ypart(posM[2][i]); fi + endfor + fig_wd:=nB-nA+2xpart(fmargin); fig_ht:=nD-nC+2ypart(fmargin); fsize:=(fig_wd,fig_ht); + for i=1 upto cntM: + posM[0][i]:=posM[0][i]+fmargin-(nA,nC); posM[1][i]:=posM[1][i]+fmargin-(nA,nC); endfor - if f_ext=1: addto currentpicture also mol_pic[0]; mol_pic[0]:=nullpicture; fi - else: - draw_frame((0,0),fig_wd,fig_ht,thickness_frame); - draw (0,fig_ht)--(fig_wd,0) wpcs thickness_frame; fi - %----------------------------------------------------------------------------------------- - endfig; - clearit; - fi - %------------------------------------------------------------------------------------------- - if scan_bit(sw_output,Info): - if scan_bit(sw_output,Table): proc_info_out(2); - ef scan_bit(sw_output,Mcode): proc_info_out(3); - else: proc_info_out(1); + %---------------------------------------------------------------------------------------- + if scan_bit(sw_frame,Outside): draw_frame((0,0),fsize,thickness_frame); + else: draw_corner(fsize,0.004); fi - fi - if scan_bit(sw_output,Mcode): proc_mc_out(0); fi - if scan_bit(sw_output,Report): proc_report_out(0); fi - if scan_bit(sw_output,MOL2k): proc_mol_out(1); fi - if scan_bit(sw_output,MOL3k): proc_mol_out(2); fi - %------------------------------------------------------------------------------------------- - %% message "* parts_num (0)="& decimal(parts_num) &" "& decimal(parts_usr-parts_usr_start); - %% message "* parts_int (0)="& decimal(parts_int) &" "& decimal(parts_int-parts_int_start); - %------------------------------------------------------------------------------------------- + if scan_bit(sw_frame,Inside): draw_frame(fmargin,fsize-2fmargin,thickness_frame); fi + for i=1 upto cntM: + addto currentpicture also mol_pic[i] shifted posM[0][i]; mol_pic[i]:=nullpicture; + if scan_bit(sw_frame,Mol): ext(draw_frame(p[i],(w[i],h[i]),thickness_frame)) fi + endfor + if f_ext=1: addto currentpicture also mol_pic[0]; mol_pic[0]:=nullpicture; fi + %----------------------------------------------------------------------------------------- + endfig; + clearit; + fi + %--------------------------------------------------------------------------------------------- + if scan_bit(sw_output,Report): proc_report_out; fi + if scan_bit(sw_output,MOL2k): proc_mol_out(2000); fi + if scan_bit(sw_output,MOL3k): proc_mol_out(3000); fi + %--------------------------------------------------------------------------------------------- + %% message "* parts_num (0)="& decimal(parts_num) &" "& decimal(parts_usr-parts_usr_start); + %% message "* parts_int (0)="& decimal(parts_int) &" "& decimal(parts_int-parts_int_start); + %--------------------------------------------------------------------------------------------- + ef scan_bit(sw_output,Fig): + EN_:="no_figure"; + beginfig(fig_num) + defaultscale:=.6; draw_frame((0,0),fsize,thickness_frame) label("no figure",0.5fsize); + endfig; + clearit; + %--------------------------------------------------------------------------------------------- fi %--------------------------------------------------------------------------------------------- + if scan_bit(sw_output,Mcode): proc_mc_out; fi + if scan_bit(sw_output,Report): proc_report_out; fi + if scan_bit(sw_output,MOL2k): proc_mol_out(2000); fi + if scan_bit(sw_output,MOL3k): proc_mol_out(3000); fi + %--------------------------------------------------------------------------------------------- restore_par(parameter_list); endgroup; enddef; +%================================================================================================== +def readm(text s)= + save fw_n,bw_n; + for list=s: + fw_n:=scan_char(" ",list,1,1)-1; bw_n:=scan_char(" ",list,-1,1); + mc_indent[incr mc_row]:=fw_n; mc[mc_row]:=substring(fw_n,bw_n) of list; mc:=mc&mc[mc_row]; + endfor +enddef; +%================================================================================================= +def getm(expr a)=if string a: read_unit(get_adr("EN",a)) ef numeric a: read_unit(a) fi enddef; %------------------------------------------------------------------------------------------------- -def pickup_data_unit(expr t,v,f)= - f_end:=unit_cnt:=semic_cnt:=f_match:=inf_num:=0; - if t="n": var_n:=scantokens(v); fi - forever: - temps:=readfrom file_input; if temps=EOF: f_EOF:=1; fi exitif f_EOF=1; firstc:=subc(1,temps); - if firstc="%": - ef (firstc=":")or(firstc="="): - if firstc=":": nF:=1; ef firstc="=": nF:=2; fi - unit_cnt:=unit_cnt+1; if v="*": f_match:=1; ef t="n": if unit_cnt=var_n: f_match:=1; fi fi - if f_match=1: - forever: - sS:=readfrom file_input; firstc:=subc(1,sS); nS:=length(sS); - if sS=EOF: f_EOF:=1; fi exitif f_EOF=1; exitif firstc=";"; - if firstc=":": nF:=1; ef firstc="=": nF:=2; ef firstc="*": nF:=3; ef firstc="+": nF:=4; - else: fw_n:=scan_char(" ",sS,1,1)-1; temps:=substring(fw_n,nS) of sS; - if nF=1: mc_indent[incr mc_row]:=fw_n; mc[mc_row]:=temps; mc:=mc&mc[mc_row]; - ef nF=2: op_indent[incr op_row]:=fw_n; op[op_row]:=temps; op:=op&op[op_row]; - ef nF=3: ex_indent[incr ex_row]:=fw_n; ex[ex_row]:=temps; ex:=ex&ex[ex_row]; - ef nF=4: ad_indent[incr ad_row]:=fw_n; ad[ad_row]:=temps; ad:=ad&ad[ad_row]; fi fi - endfor - for i=1 upto inf_num: - if known scantokens("inf_"&tag_a[i]): scantokens("inf_"&tag_a[i]):=var_a[i]; fi endfor - f_end:=1; +def read_unit(expr n)= + save nF; nF:=0; + if (n>=1)and(n<=unitcount): + for i=1 upto info[n]: + for j=1 upto tag_cnt: if lib_tag[n][i]=tag[j]: scantokens(tag[j]):=lib_val[n][i]; fi endfor + endfor + for i=1 upto unit_lines[n]: + temps:=row[n][i]; firstc:=subc(1,temps); exitif firstc=";"; + if firstc=":": nF:=1; ef firstc="=": nF:=2; ef firstc="*": nF:=3; ef firstc="+": nF:=4; + ef firstc="%": else: - forever: sS:=readfrom file_input; - if sS=EOF: f_EOF:=1; fi exitif f_EOF=1; exitif subc(1,sS)=";"; endfor + fw_n:=scan_char(" ",temps,1,1)-1; + temps:=substring(fw_n,length(temps)) of temps; + if nF=1: mc_indent[incr mc_row]:=fw_n; mc[mc_row]:=temps; mc:=mc&temps; + ef nF=2: op_indent[incr op_row]:=fw_n; op[op_row]:=temps; op:=op&temps; + ef nF=3: ex_indent[incr ex_row]:=fw_n; ex[ex_row]:=temps; ex:=ex&temps; + ef nF=4: ad_indent[incr ad_row]:=fw_n; ad[ad_row]:=temps; ad:=ad&temps; + fi fi - else: - inf_num:=split_str(temps,";")(arg_s); - for i=1 upto inf_num: - get_tag_var(arg_s[i])(tag_a[i],var_a[i]); if t=tag_a[i]: if v=var_a[i]: f_match:=1; fi fi - endfor - fi - exitif f_end=1; + endfor + fi +enddef; +%================================================================================================= +vardef get_adr(expr t,v)= + save adr_n; adr_n:=0; + for n=1 upto unitcount: + for i=1 upto info[n]: + for j=1 upto tag_cnt: if (lib_tag[n][i]=t)and(lib_val[n][i]=v): adr_n:=n; fi endfor + exitif adr_n>=1; + endfor endfor - if f=1: closefrom file_input; fi + message if adr_n>1: "* found [" else: "* not found [" fi &v&"]"&"("&decimal(adr_n)&")"; + adr_n +enddef; +%------------------------------------------------------------------------------------------------- +def putm= + if op_row>=1: scantokens(op) fi + if mc_row>=1: if checkm(mc)=0: cv(scantokens(mc)) fi fi + if ad_row>=1: add(scantokens(ad)) fi + if ex_row>=1: ext(scantokens(ex)) fi enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% vardef '(text t)= parts_num:=parts_num+1; read_mcf(parts_num)(t); parts_num enddef; @@ -359,9 +341,9 @@ def group_wv secondary n = /n~wv enddef; def group_nb secondary n = /n~nb endde def read_mcf(expr n)(text t)= begingroup save nCP; - if unknown inside_MC:: + if unknown inside_cv:: save /,//,/*,*/,**,*/*,~,^,',`,<,>,:,=,\,\\,*\,\*,*\*,@,@$,$,&,&$,#,##,{,},|,||,_,CP,CA, - --,---,----,inside_MC; + --,---,----,inside_cv; | :=mark_adress; || :=reset_adress; ##:=reset_length; _:=Me; \:=0; \\:=zero_dm; *\:=zero_wf; \*:=zero_zf; *\*:=zero_wv; let = ==op_equ; let : ==op_col; let ^==op_hat; let ~==op_til; let > ==op_lth; let `==op_bqu; @@ -371,7 +353,7 @@ def read_mcf(expr n)(text t)= let }==); let @$==jump_atom_abs; let < ==rot_angle; let @==jump_atom; let &==cyc_atom; let #==chg_length; let /==group_si; let //==group_dm; let */==group_wf; let /*==group_zf; let */*==group_wv; let **==group_nb; - inside_MC:=1; + inside_cv:=1; fi %---------------------------------------------------------------------------------------------- nCP:=0; @@ -559,12 +541,12 @@ enddef; %------------------------------------------------------------------------------------------------- def add_to_molecule(text t)= begingroup - save w,h,n,l,p,am,aw,A,B,plus,minus,lonepair,wave_line,__,**,=>,<<,/*; + save w,h,n,l,p,am,aw,A,B,plus,minus,lonepair,__,**,=>,<<,/*; numeric A[]dir,B[]up,A[]ang,B[]ang; pair __,p[],A[],B[]s,B[]e,B[]m,A[]up,A[]left,A[]right,A[]down,B[]up,B[]left,B[]right,B[]down; path B[]; def plus = circled_plus_add enddef; def minus = circled_minus_add enddef; - def lonepair = lone_pair_add enddef; def wave_line = wave_line_add enddef; + def lonepair = lone_pair_add enddef; ext_setup; w:=mol_wd; h:=mol_ht; l:=blen; aw:=atom_wd; p0:=(minX,minY); lonepairdiam:=0.3aw; lonepairspace:=.7aw; circlediam:=.6aw; circlepen:=.2; @@ -585,7 +567,7 @@ def ext_to_fig(text t)= pair __,p[]; ext_setup; w:=xpart(fsize); h:=ypart(fsize); - w0:=w-2margin_lr; h0:=h-2margin_tb; p0:=(margin_lr,margin_tb); aw:=atom_wd; n:=cntM; + w0:=w-2xpart(fmargin); h0:=h-2ypart(fmargin); p0:=fmargin; aw:=atom_wd; n:=cntM; for i=1 upto n: p[i]:=posM[1][i]; w[i]:=wdM[i]; h[i]:=htM[i]; endfor t addto mol_pic[0] also currentpicture; clearit; f_ext:=1; endgroup; @@ -601,15 +583,11 @@ vardef circled_minus_add= nA:=circlediam; nB:=circlepen; vardef lone_pair_add expr n= image(draw (0,0) wpcs lonepairdiam; draw ((0,lonepairspace) rotated n) wpcs lonepairdiam;) enddef; -%------------------------------------------------------------------------------------------------- -vardef wave_line_add expr n= - image() -enddef; %================================================================================================= -def MCat(expr w,h)(text t)= - save_mposition:=mposition; mposition:=(w,h); MC(t) mposition:=save_mposition; enddef; +def cv_at(expr w,h)(text t)= + save_mposition:=mposition; mposition:=(w,h); cv(t) mposition:=save_mposition; enddef; %------------------------------------------------------------------------------------------------- -def MC(text t)= +def cv(text t)= begingroup save f_bra,temp_strA,temp_lenE,temp_lenF,temp_cntB,f_term,f_at,f_lineT,f_rotT,angL,lenL,cpos, tpos,f_lenT,f_envT,factor,m_wd,m_ht,raise_pos,slen,sdir,char_wd,char_ht,tcol,f_col,knownA, @@ -624,14 +602,13 @@ def MC(text t)= if (sw_expand=1)or(scan_bit(sw_output,MOL2k))or(scan_bit(sw_output,MOL3k)): expand_set; rate_cr:=1; else: rate_cr:=-ratio_chain_ring; fi cC:="C"; cH:="H"; cO:="O"; cN:="N"; cS:="S"; cF:="F"; cP:="P"; - cntA:=cntB:=cntC:=group_num:=0; str_tbl[0]:=cC; str_cnt:=2000; + cntA:=cntB:=cntC:=group_cnt:=0; str_tbl[0]:=cC; str_cnt:=2000; %----------------------------------------------------------------------------------------------- fig_wd:=xpart(fsize); fig_ht:=ypart(fsize); - margin_lr:=xpart(fmargin); margin_tb:=ypart(fmargin); %=============================================================================================== read_mcf(0)(t,(_com,_term)); proc_bond_atom(0)(1); - if (group_num>0)and(not scan_bit(sw_abbreviate,Group)): read_group(0)(1); fi + if (group_cnt>0)and(not scan_bit(sw_abbreviate,Group)): read_group(0)(1); fi %-scaling--------------------------------------------------------------------------------------- if blength>1: blen:=blength; proc_size_setup; proc_skeleton(0); proc_scaling; elseif blength>0: blen:=fig_wd*blength; proc_size_setup; proc_skeleton(0); proc_scaling; @@ -644,10 +621,10 @@ def MC(text t)= proc_skeleton(0); proc_scaling; if (mol_ht/mol_wd)>(m_ht/m_wd): if ypart(msize)>1: factor:=ypart(msize)/mol_ht; - else: factor:=((fig_ht-2margin_tb)*ypart(msize))/mol_ht; fi + else: factor:=((fig_ht-2ypart(fmargin))*ypart(msize))/mol_ht; fi else: if xpart(msize)>1: factor:=xpart(msize)/mol_wd; - else: factor:=((fig_wd-2margin_lr)*xpart(msize))/mol_wd; fi fi + else: factor:=((fig_wd-2xpart(fmargin))*xpart(msize))/mol_wd; fi fi exitif (factor>=1-eps)and(factor<=1+eps); blen:=blen*factor; proc_size_setup; endfor if blen>max_blength: blen:=max_blength; proc_size_setup; proc_skeleton(0); proc_scaling; fi @@ -698,9 +675,9 @@ def MC(text t)= fi %--------------------------------------------------------------------------------------------- if xpart(mposition)>1: nX:=xpart(mposition)-minX; - else: nX:=margin_lr-minX+(fig_wd-mol_wd-2margin_lr)*xpart(mposition); fi + else: nX:=xpart(fmargin)-minX+(fig_wd-mol_wd-2xpart(fmargin))*xpart(mposition); fi if ypart(mposition)>1: nY:=ypart(mposition)-minY; - else: nY:=margin_tb-minY+(fig_ht-mol_ht-2margin_tb)*ypart(mposition); fi + else: nY:=ypart(fmargin)-minY+(fig_ht-mol_ht-2ypart(fmargin))*ypart(mposition); fi posM[0][incr cntM]:=(nX,nY); posM[1][cntM]:=(minX+nX,minY+nY); posM[2][cntM]:=(maxX+nX,maxY+nY); wdM[cntM]:=mol_wd; htM[cntM]:=mol_ht; @@ -713,7 +690,7 @@ enddef; %------------------------------------------------------------------------------------------------- def add_group= if f_at=1: nE:=getA(adrT); check_adrA(nE); else: nE:=cntA+1; fi - group_cnt[incr group_num]:=0; store_group(_jp_absA,nE) store_group(_com,_len_s) + group_cnt[incr group_cnt]:=0; store_group(_jp_absA,nE) store_group(_com,_len_s) if lineT<>nb: store_group(_tmp_line,lineT) fi if rotT<>0: store_group(_rot_ang,rotT) fi if lenT<>rate_cr: store_group(_chg_len,lenT) @@ -732,33 +709,34 @@ def add_group= enddef; %------------------------------------------------------------------------------------------------- def store_group(expr a,b)= - group_com[group_num][incr group_cnt[group_num]]:=a; - group_par[group_num][group_cnt[group_num]]:=b; enddef; + group_com[group_cnt][incr group_cnt[group_cnt]]:=a; + group_par[group_cnt][group_cnt[group_cnt]]:=b; enddef; %================================================================================================= def read_group(expr a)(expr n)= - save_group_cnt:=group_num; save_cntD:=parts_cnt[a]; - for i=n upto group_num: + save_group_cnt:=group_cnt; save_cntD:=parts_cnt[a]; + for i=n upto group_cnt: for j=1 upto group_cnt[i]: parts_com[a][incr parts_cnt[a]]:=group_com[i][j]; parts_par[a][parts_cnt[a]]:=group_par[i][j]; endfor endfor proc_bond_atom(a)(save_cntD+1); - if group_num>save_group_cnt: read_group(a)(save_group_cnt+1); fi enddef; + if group_cnt>save_group_cnt: read_group(a)(save_group_cnt+1); fi enddef; %================================================================================================= -def draw_frame(expr p,x,y,n)= - draw ((0,0)--(x,0)--(x,y)--(0,y)--cycle) shifted p withpen pensquare scaled n; enddef; +def draw_frame(expr o,p,n)= + draw ((0,0)--(xpart p,0)--p--(0,ypart p)--cycle) shifted o withpen pensquare scaled n; +enddef; %------------------------------------------------------------------------------------------------- -def draw_corner(expr p,x,y,n)= - draw(0,0) shifted p wpcs n; draw(x,0) shifted p wpcs n; - draw(x,y) shifted p wpcs n; draw(0,y) shifted p wpcs n; enddef; +def draw_corner(expr p,n)= + draw (0,0) wpcs n; draw(xpart p,0) wpcs n; draw p wpcs n; draw(0,ypart p) wpcs n; enddef; %------------------------------------------------------------------------------------------------- def proc_size_setup= atom_wd:= blen*ratio_atom_bond+offset_atom; wedge_wd:= blen*ratio_wedge_bond+offset_wedge; hash_gap:= blen*ratio_hashgap_bond+offset_hash_gap; bondgap:= blen*ratio_bondgap_bond+offset_bond_gap; - bond_pen_wd:= blen*ratio_thickness_bond+offset_thickness; enddef; + bond_pen_wd:= blen*ratio_thickness_bond+offset_thickness; +enddef; %------------------------------------------------------------------------------------------------- def proc_scaling= minX:=minY:=4095; maxX:=maxY:=-4095; @@ -1208,46 +1186,16 @@ def proc_calc(expr n)= for i=1 upto tbl_atom_max: if sumA[i]>=1: num_MW:= num_MW+tbl_atom_wt[i]*sumA[i]; num_MI:= num_MI+tbl_atom_mi[i]*sumA[i]; - cal_FM:=cal_FM&erase_char(tbl_atom_str[i]) if sumA[i]>=2: &decimal(sumA[i]) fi; fi + fm:=fm&erase_char(tbl_atom_str[i]) if sumA[i]>=2: &decimal(sumA[i]) fi; fi endfor - cal_MW:=substring(0,8) of decimal(num_MW); cal_MI:=substring(0,10) of decimal(num_MI); -enddef; -%================================================================================================= -def proc_info_out(expr f)= - message "["&decimal(fig_num)&"]:"&inf_EN; - if (f=1)or(f=2): file_output:=jobname&"-info.aux"; ef f=3: file_output:=jobname&"-lib.aux"; fi - if (fig_num=1)and(f=2): - printf tag[1] for i=2 upto aux_max: exitif tag[i]=""; &aux_delimiter&tag[i] endfor ; fi - %-------------------------------------------------------------------------------------- - for i=1 upto aux_max: exitif tag[i]=""; - if i=1: printf "" else: &aux_delimiter fi - if (f=1)or(f=3): &tag[i]&":" fi - %--------------------------------------------------------------------------------- - if tag[i]="J": & jobname ef tag[i]="C": & decimal(fig_num) - ef tag[i]="mw": & cal_MW ef tag[i]="fm": & cal_FM - ef tag[i]="mi": & cal_MI ef tag[i]="mc": & mc - ef tag[i]="w": & decimal(xpart(fsize)) ef tag[i]="h": & decimal(ypart(fsize)) - ef tag[i]="w1": & decimal(mol_wd) ef tag[i]="h1": & decimal(mol_ht) - ef tag[i]="An": & decimal(cntA) ef tag[i]="Bn": & decimal(cntB) - %--------------------------------------------------------------------------------- - ef tag[i]="NO": & inf_NO ef tag[i]="EN": & inf_EN - ef tag[i]="JN": & inf_JN ef tag[i]="MW": & inf_MW - ef tag[i]="MI": & inf_MI ef tag[i]="FM": & inf_FM - ef tag[i]="CAS": & inf_CAS ef tag[i]="USE": & inf_USE - ef tag[i]="EXA": & inf_EXA ef tag[i]="EXB": & inf_EXB fi - endfor ; - if f=3: printf "+"; - for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor - printf "+"; - printf "%-----------------------------------------------------------------------------"; - fi + mw:=substring(0,8) of decimal(num_MW); MI:=substring(0,10) of decimal(num_MI); enddef; %================================================================================================= -def proc_report_out(expr f)= - message "["&decimal(fig_num)&"]:"&inf_EN; - if f=1: file_output:="temp-report.aux"; else: file_output:=jobname&"-report.txt"; fi +def proc_report_out= + message "["&decimal(fig_num)&"]:"&EN; + file_output:=jobname&"-report.txt"; printf "==========================================================================="; - printf " No["&decimal(fig_num)&"],Name<"& inf_EN&">,Category<"&inf_Cat&">,File<"&file_input&">"; + printf " No["&decimal(fig_num)&"],Name<"& EN&">,Category<"&CAT&">,File<"&file_input&">"; if mc_row>=1: printf "---------------------------------------------------------------------------"; for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blanks)&mc[i]; endfor @@ -1263,9 +1211,9 @@ def proc_report_out(expr f)= "],|["&decimal(cnt_bar-cnt_bars)&"],||["&decimal(cnt_bars)& "],#["&decimal(cnt_hsh-cnt_hshs)&"],##["&decimal(cnt_hshs)&"]"; fi printf "---------------------------------------------------------------------------"; - printf " Width["&decimal(mol_wd)&"],Height["&decimal(mol_ht)&"],"& - " Shift x["& decimal(minX)&"],Shift y["&decimal(minY)&"]"; - printf " Bond length["&decimal(blen)&"],Atom size["&decimal(atom_wd)&"]"; + printf " Width["&fdr(8)(mol_wd)&"],Height["&fdr(8)(mol_ht)&"],"& + " Shift x["& fdr(8)(minX)&"],Shift y["&fdr(8)(minY)&"]"; + printf " Bond length["&fdr(8)(blen)&"],Atom size["&fdr(8)(atom_wd)&"]"; printf "---------------------------------------------------------------------------"; printf " Atom["&decimal(cntA)&"],Bond["&decimal(cntB)& "],Ring["&decimal(cntB-cntA+1)&"],Hide H["&decimal(hideH_cnt)&"]"; @@ -1289,25 +1237,25 @@ def proc_report_out(expr f)= for i=1 upto tbl_atom_max: if sumA[i]>=1: printf " "&fsl(5)(erase_char(tbl_atom_str[i]))& - "("&fdr(9)(tbl_atom_wt[i])&")"&"["&fdr(9)(tbl_atom_mi[i])&"]"&" * "&fdr(4)(sumA[i]) - &fdr(15)(tbl_atom_wt[i]*sumA[i])&"["&fdr(12)(tbl_atom_mi[i]*sumA[i])&"]"; fi + "("&fdr(9)(tbl_atom_wt[i])&")"&"["&fdr(9)(tbl_atom_mi[i])&"]"&" * "&fdr(8)(sumA[i]) + &" "&fdr(7)(tbl_atom_wt[i]*sumA[i])&"["&fdr(12)(tbl_atom_mi[i]*sumA[i])&"]"; fi endfor - printf " Molecular Weight [Mono Isotopic] = "&fsr(12)(cal_MW)&"["&fsr(12)(cal_MI)&"]"; + printf " Molecular Weight [Mono Isotopic] = "&fsr(12)(mw)&"["&fsr(12)(MI)&"]"; printf "---------------------------------------------------------------------------"; - printf " Weight Calc: " &cal_MW &" / Input: " - if inf_MW<>"-": &inf_MW &" / weight gap= " &decimal(num_MW-scantokens(inf_MW)) fi; - printf " Fomula Calc: "&cal_FM &" / Input: " - if inf_FM<>"-": &inf_FM&" / "& iif(inf_FM=cal_FM,"MACTCH","NOT MACTCH") fi; + printf " Weight Calc: " &mw &" / Input: " + if MW<>"-": &mw &" / weight gap= " &fdr(9)(num_MW-scantokens(MW)) fi; + printf " Fomula Calc: "&fm + if FM<>"-": &" / Input: "&FM&" ( "& iif(fm=FM,"MACTCH )","NOT MACTCH )") fi; printf "==========================================================================="; - if f=1: printf EOF; fi enddef; %================================================================================================= def proc_mol_out(expr n)= - message "["&decimal(fig_num)&"]:"&inf_EN; - file_output:=jobname&"-"&fit_zero(fig_num)&"-"&EN_&".mol"; + message "["&decimal(fig_num)&"]:"&EN; + if EN<>"-": EN_:=forbidden_to_underbar(EN); fi + file_output:="m"&fit_zero(fig_num)&"-"&EN_&".mol"; %-V2000--------------------------------------------------------------------------------------- - if n=1: - printf ""; printf " -MCFtoMOL- "&fsl(20)(info_s[1]); printf ""; + if n=2000: + printf ""; printf " -MCFtoMOL- "&fsl(20)(EN); printf ""; printf fdr(3)(cntA)&fdr(3)(cntB)&" 0 0 0 0 0 0 0 0999 V2000"; for i=1 upto cntA: printf fdr(10)(xpart(posA[i])/blen)& fdr(10)(ypart(posA[i])/blen)&fdr(10)(0)&" "& @@ -1319,8 +1267,8 @@ def proc_mol_out(expr n)= endfor printf "M END"; %-V3000--------------------------------------------------------------------------------------- - elseif n=2: - printf ""; printf " -MCFtoMOL- "&fsl(20)(info_s[1]); printf ""; + elseif n=3000: + printf ""; printf " -MCFtoMOL- "&fsl(20)(EN); printf ""; printf " 0 0 0 0 0 0 0 0 0 0 0 V3000"; printf "M V30 BEGIN CTAB"; printf "M V30 COUNTS "&decimal(cntA)&" "&decimal(cntB)&" 0 0 0"; @@ -1340,8 +1288,8 @@ def proc_mol_out(expr n)= printf "M V30 END BOND"; printf "M V30 END CTAB"; printf "M END"; fi enddef; %================================================================================================= -def proc_mc_out(expr f)= - message "["&decimal(fig_num)&"]:"&inf_EN; +def proc_mc_out= + message "["&decimal(fig_num)&"]:"&EN; file_output:="temp-mc.aux"; if mc_length<100: nN:=split_str(mc,",")(arg_s); nA:=0; temps:=""; @@ -1454,7 +1402,7 @@ hexose_hp:='(#1.4,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##); Pyranose_hp:='(#1.4,-35~wf_r,35~bd_r`1,30~wb_r,130`1.66,O,&1,##); %------------------------------------------------------------------------------------------------- xCH3:='(/H,/H^60,/H^-60); xNH:='(N,/H~nl); xNH2:='(N,/H~nl^60,/H~nl^-60); -xNO2:='(N,//O^60,//O^-60); xOH:='(O,/H~nl); xNO:='(N,//O); +xNO2:='(N,//O^60,//O^-60); xOH:='(O,/H~nl); xNO:='(N,//O); xCONH2:='(//O,!,xNH2); xSO2H:='(S,//O^60,/OH^-60); xSO3H:='(S,/OH,//O^60,//O^-60); xCHO:='(//O^-60,/H^60); xCOOH:='(//O^-60,/xOH^60); xCN:='(/N~tm); xSH:='(S,/H~nl); !xOH:='(!,xOH); !xCHO:='(!,xCHO); !xCOOH:='(!,xCOOH); !xCH3:='(!,xCH3); !xCN:='(!,xCN); @@ -1467,10 +1415,10 @@ init_par(parameter_list); %------------------------------------------------------------------------------------------------- def expand_set= CH3:=xCH3; NH:=xNH; NH2:=xNH2; NO:=xNO; NO2:=xNO2; OH:=xOH; CHO:=xCHO; COOH:=xCOOH; CN:=xCN; - SH:=xSH; SO2H:=xSO2H; SO3H:=xSO3H; !SH:=!xSH; + CONH2:=xCONH2; xSH:=xSH; SO2H:=xSO2H; SO3H:=xSO3H; !SH:=!xSH; !CH3:=!xCH3; !OH:=!xOH; !NH2:=!xNH2; !CHO:=!xCHO; !COOH:=!xCOOH; !CN:=!xCN; !NO2:=!xNO2; enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -vardef mc_check(expr s)= +vardef checkm(expr s)= save mc_char,err_cnt,char_cnt,f_depth,cnt_prn_s,cnt_prn_e,cnt_brc_s,cnt_brc_e,cnt_brk_s, cnt_brk_e,cmm_adr; string err_str[],err_type[]; @@ -1550,24 +1498,32 @@ vardef mc_check(expr s)= enddef; %------------------------------------------------------------------------------------------------- def proc_err(expr e,n)= err_adr[incr err_cnt]:=n; err_code[err_cnt]:=e; - if e<=6: err_str[err_cnt]:=" "; else: err_str[err_cnt]:=substring(n-3,n+2) of mc; fi enddef; + if e<=6: err_str[err_cnt]:=" "; else: err_str[err_cnt]:=substring(n-3,n+2) of mc; fi +enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -def mc_query(text s)= +def savem(expr s)= + file_output:=s; + for i=1 upto unitcount: for j=1 upto unit_lines[i]: printf row[i][j]; endfor endfor + closefrom file_output; +enddef; +%------------------------------------------------------------------------------------------------- +def loadm(text s)= begingroup - save f_mcf,f_line,unit_row,unit_cnt,line_s,row_cnt,semic_cnt,info_cnt,order,min_n,max_n,firstc, + save f_mcf,f_line,lines,unit_cnt,row_s,row_cnt,semic_cnt,info_cnt,order,min_n,max_n,firstc, sign_at,sign_n,filter_n,filter_tag,filter_var,filter_sign,filter_cnt,filter_p,lib_unit_cnt, - at_colon,at_equal,at_less,at_greater,at_n,sort_tbl,key_s,sort_s,sign_s,sV,sS,sT,sort_oder; - string line_s[][],sort_s,sort_tbl[],key_s,filter_tag[],filter_var[],sign_s[],sV,sS,sT,firstc; + at_colon,at_equal,at_less,at_greater,at_n,sort_tbl,key_s,sort_s,sign_s,sV,sS,sT,sort_oder, + tag_s,val_s; + string row_s[][],sort_s,sort_tbl[],key_s,filter_tag[],filter_var[],sign_s[],sV,sS,sT,firstc, + tag_s[][],val_s[][]; numeric row_cnt[],order[],order_tbl[],filter_sign[],filter_p[]; - unit_row:=f_mcf:=mc_row:=info_cnt:=filter_cnt:=lib_unit_cnt:=0; unit_cnt:=1; - file_input:=default_library; file_output:=default_temp_file; + lines:=f_mcf:=mc_row:=info_cnt:=filter_cnt:=lib_unit_cnt:=0; unit_cnt:=1; + file_input:=default_library; sign_s[1]:="="; sign_s[2]:="<>"; sign_s[3]:="<"; sign_s[4]:=">"; sign_s[5]:="<="; sign_s[6]:=">="; %----------------------------------------------------------------------------------------------- for list=s: at_colon:=scan_c(":",list); at_equal:=scan_c("=",list); at_less:=scan_c("<",list); - at_greater:=scan_c(">",list); - key_s:=""; + at_greater:=scan_c(">",list); key_s:=""; %--------------------------------------------------------------------------------------------- if at_colon>=2: sign_at:=at_colon; sign_n:=0; at_n:=1; ef at_equal>=2: if (at_equal-1)=at_less: sign_at:=at_equal; sign_n:=5; at_n:=2; @@ -1575,31 +1531,34 @@ def mc_query(text s)= else: sign_at:=at_equal; sign_n:=1; at_n:=1; fi ef at_greater>=2: if (at_greater-1)=at_less: sign_at:=at_greater; sign_n:=2; at_n:=2; else: sign_at:=at_greater; sign_n:=4; at_n:=1; fi - ef at_less>=2: sign_at:=at_less; sign_n:=3; at_n:=1; fi + ef at_less>=2: sign_at:=at_less; sign_n:=3; at_n:=1; + fi sT:=substring(0,sign_at-at_n) of list; sV:=substring(sign_at,length(list)) of list; %--------------------------------------------------------------------------------------------- if sign_n=0: if sT="f": if scan_c(".",sV)=0: file_input:=sV&".mcf"; else: file_input:=sV; fi - ef sT="o": if scan_c(".",sV)=0: file_output:=sV&".aux"; else: file_output:=sV; fi ef sT="a": key_s:=sV; sort_oder:=0; ef sT="d": key_s:=sV; sort_oder:=1; fi else: filter_tag[incr filter_cnt]:=sT; filter_sign[filter_cnt]:=sign_n; if (sign_n>=3)and(is_num(sV)=1): filter_var[filter_cnt]:=fix_num(sV); - else: filter_var[filter_cnt]:=sV; fi fi + else: filter_var[filter_cnt]:=sV; + fi + fi endfor %----------------------------------------------------------------------------------------------- forever: temps:=readfrom file_input; exitif temps=EOF; firstc:=subc(1,temps); - if firstc<>"%": - line_s[unit_cnt][incr unit_row]:=temps; + if (firstc<>"%")or(sw_comment=1): + row_s[unit_cnt][incr lines]:=temps; if firstc=";": - row_cnt[unit_cnt]:=unit_row; f_mcf:=unit_row:=0; filter_n:=1; + row_cnt[unit_cnt]:=lines; f_mcf:=lines:=0; filter_n:=1; for i=1 upto filter_cnt: filter_p[i]:=0; endfor sort_s:=""; for i=1 upto info_cnt: get_tag_var(arg_s[i])(sT,sV); + tag_s[unit_cnt][i]:=sT; val_s[unit_cnt][i]:=sV; if sT=key_s: if is_num(sV)=1: sort_s:=fix_num(sV); else: sort_s:=sV; fi fi for j=1 upto filter_cnt: if filter_tag[j]=sT: @@ -1610,27 +1569,35 @@ def mc_query(text s)= ef filter_sign[j]=3: if not(temps< filter_var[j]): filter_n:=0; fi ef filter_sign[j]=4: if not(temps> filter_var[j]): filter_n:=0; fi ef filter_sign[j]=5: if not(temps<=filter_var[j]): filter_n:=0; fi - ef filter_sign[j]=6: if not(temps>=filter_var[j]): filter_n:=0; fi fi fi endfor + ef filter_sign[j]=6: if not(temps>=filter_var[j]): filter_n:=0; fi + fi + fi + endfor endfor for i=1 upto filter_cnt: if filter_p[i]=0: filter_n:=0; fi endfor info_cnt:=0; lib_unit_cnt:=lib_unit_cnt+1; if filter_n=1: if key_s<>"": sort_tbl[unit_cnt]:=sort_s; fi unit_cnt:=unit_cnt+1; fi ef (firstc=":")or(firstc="="): f_mcf:=1; mc_row:=1; - ef firstc<>"%": - if f_mcf=1: mc_row:=mc_row+1; else: info_cnt:=split_str(temps,";")(arg_s); fi fi + ef (firstc<>"%")or(sw_comment=1): + if f_mcf=1: mc_row:=mc_row+1; + else: info[unit_cnt]:=info_cnt:=split_str(temps,";")(arg_s); + fi + fi fi endfor - unit_cnt:=unit_cnt-1; + unitcount:=unit_cnt:=unit_cnt-1; %============================================================================================= - printf "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%"; - printf "% Input : "&file_input&" ["&decimal(lib_unit_cnt)&"]";; - printf "% Output : "&file_output&" ["&decimal(unit_cnt)&"]"; + message "* Input : "&file_input&" ["&decimal(lib_unit_cnt)&"]"; + message "* Output : unitcount ["&decimal(unitcount)&"]"; if filter_cnt>=1: for i=1 upto filter_cnt: - printf "% Filter("&decimal(i)&"): "&filter_tag[i]&" "&sign_s[filter_sign[i]]&filter_var[i]; + message "* Filter("&decimal(i)&"): "&filter_tag[i]&" "&sign_s[filter_sign[i]]&filter_var[i]; endfor - if key_s<>"": printf "% Sort key : "&key_s&iif(sort_oder=0," (ascending)"," (descending)"); fi - printf "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%"; + if key_s<>"": + message "* Sort key : "&key_s&iif(sort_oder=0," (ascending)"," (descending)"); + fi + fi + message ""; %----------------------------------------------------------------------------------------- if key_s<>"": for i=1 upto unit_cnt: order[i]:=0; endfor @@ -1645,11 +1612,23 @@ def mc_query(text s)= order[max_n]:=i; order_tbl[i]:=max_n; fi endfor + %--------------------------------------------------------------------------- for i=1 upto unit_cnt: - for j=1 upto row_cnt[order_tbl[i]]: printf line_s[order_tbl[i]][j]; endfor + for j=1 upto info[order_tbl[i]]: + lib_tag[i][j]:=tag_s[order_tbl[i]][j]; lib_val[i][j]:=val_s[order_tbl[i]][j]; + endfor + unit_lines[i]:=row_cnt[order_tbl[i]]; + for j=1 upto row_cnt[order_tbl[i]]: row[i][j]:=row_s[order_tbl[i]][j]; endfor endfor - else: for i=1 upto unit_cnt: for j=1 upto row_cnt[i]: printf line_s[i][j]; endfor endfor fi - closefrom file_input; closefrom file_output; + %------------------------------------------------------------------------- + else: + for i=1 upto unit_cnt: + for j=1 upto info[i]: lib_tag[i][j]:=tag_s[i][j]; lib_val[i][j]:=val_s[i][j]; endfor + unit_lines[i]:=row_cnt[i]; + for j=1 upto row_cnt[i]: row[i][j]:=row_s[i][j]; endfor + endfor + fi + closefrom file_input; endgroup; enddef; %============================================================================================= diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp index b09d05209dd..800dc86deb1 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mp @@ -1,58 +1,32 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format by Akira Yamaji 2023.01.29 +% MCF metapost souce file example by Akira Yamaji 2023.05.07 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -if unknown mcftograph: input mcf2graph; fi %%% it must be version 4.92 -message "* mcf_exa_soc 2023.01.29"; +if unknown mcftograph: input mcf2graph; fi %%% it must be version 5.00 +message "* mcf_template 2023.05.07"; message ""; %------------------------------------------------------------------------------ -%%%%sw_frame:=Outside; -%%%%sw_numbering:=Bond; -%%%%sw_numbering:=Atom; -%%%%sw_frame:=Atom; -%%%%sw_expand:=1; -tag1:="J"; tag2:="C"; tag3:="fm"; tag4:="mw"; tag5:="EN"; tag6:="MW"; -%------------------------------------------------------------------------------ -%% outputformat:="png"; hppp:=vppp:=0.1; outputtemplate:="p%3c-%{EN_}.png"; -%% outputformat:="eps"; outputtemplate:="%j-%3c.eps"; -%------------------------------------------------------------------------------ -%ext(defaultscale:=.3; label.rt(inf_EN,(0,0));) +fsize:=(30mm,20mm); +max_blength:=4mm; +%%%%sw_output:=Fig+Info; +%%%%sw_output:=Fig+Calc; +%ext(defaultscale:=.3; label.rt(EN,(0,0));) %------------------------------------------------------------------------------ -%sw_output:=Fig+Info; %ext(defaultfont:=mpfont; defaultscale:=.3; -%label.rt(inf_EN&" / "&cal_MW&" / "&decimal(num_MW-scantokens(inf_MW)),(0,0));) +%label.rt(EN&" / "&cal_MW&" / "&decimal(num_MW-scantokens(MW)),(0,0));) %------------------------------------------------------------------------------ -%%%%mc_query("Cat=biological","MW<200","a:MW"); -%%%%mc_query("Cat=biological","MW<50.0","a:EN"); -%%%%mc_query("Cat=biological","MW>=150","MW<=200","a:EN"); -%%%%mc_query("Cat=biological","MW>=100","MW<=250","a:MW"); -%****************************************************************************** -fsize:=(35mm,24mm); -max_blength:=4mm; -mc_length:=20; -%------------------------------------------------------------------------------ -message "* outputformat="&outputformat; -message "* outputtemplate="&outputtemplate; -if outputformat="png": message "* hppp="&decimal(hppp)&"/vppp="&decimal(vppp); fi -message "* atomfont="&atomfont; message "* defaultfont="&defaultfont; -message ""; +%%%%loadm("CAT=biological","MW<200","a:MW"); +%%%%loadm("CAT=biological","MW<50.0","a:EN"); +%%%%loadm("CAT=biological","MW>=285","MW<=288","a:EN"); +%%%%sw_comment:=1; loadm("CAT=biological","MW>=100","MW<=250","a:MW"); +%%%%savem("temp.mcf"); % save to temp.mcf +%%%%loadm("EN<>*"); % select all +loadm("EXA=1"); % select EXA=1 %------------------------------------------------------------------------------ -%%%% beginfigm("t:EN","v:Caffeine") % select EN=Caffeine -forever: -%%%% beginfigm("f:mcf_library","v+:*") % 'mcf_library.mcf'(default) -%%%% beginfigm("f:temp","v+:*") % use query output 'temp.mcf' -%%%% beginfigm("v+:*") % select all -%%%% beginfigm("t:EXA","v+:1","* defaultscale:=.3; label.rt(inf_EN,(0,0));") -%%%% beginfigm("t:EXA","v+:1","+ defaultscale:=.5; label(decimal(fig_num),p0);") -%%%% beginfigm("t:EXA","v+:1","= sw_frame:=Outside;") - beginfigm("t:EXA","v+:1") % 'v+:1': select EXA=1 - if f_EOF=0: - if op_row>=1: scantokens(op) fi - if mc_check(mc)=0: MC(scantokens(mc)) fi - if ex_row>=1: ext(scantokens(ex)) fi - if ad_row>=1: add(scantokens(ad)) fi - fi +for i=1 upto unitcount: + beginfigm + getm(i); + putm; endfigm - exitif f_EOF=1; % exit if file end endfor %****************************************************************************** %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf Binary files differindex fcd65061cae..f5288b08fcf 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex index 76eae436e4d..adc419a67f7 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex @@ -1,7 +1,7 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Example of MCF Typeset with LuaLaTeX(luamplib) by A.Yamaji 2023.01.29 +% Example of MCF Typeset with LuaLaTeX(luamplib) by A.Yamaji 2023.05.07 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% ** mcf2graph.mf must be version 4.92 +% ** mcf2graph.mf must be version 5.00 % ** use mcf_library.mcf % ** typeset by LuaLaTeX(luamplib) %------------------------------------------------------------------------- @@ -11,12 +11,6 @@ \mplibcodeinherit{enable} \mplibnumbersystem{double} \mpliblegacybehavior{disabled} -\begin{mplibcode} - input mcf2graph; - sw_output:=Fig+Calc; - fsize:=(35mm,24mm); - max_blength:=4mm; -\end{mplibcode} %------------------------------------------------------------------------- \pagestyle{empty} \topmargin=-24mm @@ -36,7 +30,7 @@ Located at : http://www.ctan.org/pkg/mcf2graph \end{center} {\small *typeset with LuaLaTeX \quad - *use molecular library file 'mcf\_library.mcf' \\ + *use molecular library file 'main\_lib.mcf' \\ ** FM(fm):molecular formula (calculated) \quad * MW(mw):molecular weight (calculated)} \vspace{3mm} \\ \fi% @@ -50,48 +44,53 @@ \fig@num=0% \col@num=0% \unitlength=0.01mm% -\edef\zero{0}% \noindent% %------------------------------------------------------------------------- \newif\ifCONT@% \CONT@true% +%------------------------------------------------------------------------- +\begin{mplibcode} + input mcf2graph; + sw_output:=Fig+Calc; + fsize:=(35mm,24mm); + max_blength:=4mm; + loadm("EXA>=1","EXA<=2","a:EXA"); +\end{mplibcode} +%------------------------------------------------------------------------- \loop% \advance\fig@num\@ne\relax% \advance\col@num\@ne\relax% +\ifnum\fig@num=156 \CONT@false% +\else% \sbox{\fig@box}{% \begin{mplibcode} - beginfigm("t:EXA","v+:1") - if mc_check(mc)=0: - MC(scantokens(mc)) - VerbatimTeX("\gdef\EN{"&inf_EN&"}"); - VerbatimTeX("\gdef\MW{"&inf_MW&"}"); - VerbatimTeX("\gdef\mw{"&cal_MW&"}"); - VerbatimTeX("\gdef\fm{"&cal_FM&"}"); - fi + beginfigm + getm(fig_num); + if checkm(mc)=0: + cv(scantokens(mc)) + VerbatimTeX("\gdef\EN{"&EN&"}"); + VerbatimTeX("\gdef\MW{"&MW&"}"); + VerbatimTeX("\gdef\mw{"&mw&"}"); + VerbatimTeX("\gdef\fm{"&fm&"}"); + fi endfigm - VerbatimTeX("\gdef\EOF{"&decimal(f_EOF)&"}"); \end{mplibcode} }% %------------------------------------------------------------------------ -\ifx\EOF\zero% + \message{[\the\fig@num:\EN]}% \begin{picture}(3750,3350)% \put(20,3000){\footnotesize\bf \EN}% - \put(20,2750){\labelM mw:\mw { / }fm:\fm}% - \put(20,2530){\labelM MW:\MW { / }[\the\fig@num]}% + \put(20,2750){\labelM MW:\MW { / }fm:\fm}% + \put(20,2530){\labelM mw:\mw { / }[\the\fig@num]}% \put(0,0){\makebox(3750,2530){\usebox{\fig@box}}}% \end{picture}% \ifnum\col@num=5 \\ \col@num=\z@ \fi% -\else% - \CONT@false% \fi% %------------------------------------------------------------------------ -\message{[\the\fig@num:\EN]}% -\ifCONT@ \repeat% -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% MCF example with Mcode +\ifCONT@\repeat% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \begin{mplibcode} - fsize:=(35mm,34mm); + fsize:=(50mm,34mm); fmargin:=(1mm,1mm); max_blength:=4mm; row_h:=3.8mm; @@ -106,61 +105,32 @@ enddef; \end{mplibcode} %------------------------------------------------------------------------- -\newcount \fig@num% -\edef\one{1}% -\fig@num=0% -%------------------------------------------------------------------------- \noindent% -\begin{mplibcode} - beginfigm(":<0,0~nb") - if mc_check(mc)=0: - MC(scantokens(mc)) - ext( - defaultfont:="cmtt9"; - label.lrt("[(No)]",(0,h)); - label.llft("(EXA)",(w,h)); - label.lrt("(Structure)",(8mm,18mm)); - label.lrt("(Name)",(w,h)); - label.lrt("(Category)",(75mm,h)); - label.lrt("(MW)*1",(105mm,h)); - label.lrt("(mw)*2",(130mm,h)); - label.lrt("(fm)*3",(155mm,h)); - label.lrt("(Molecular_Coding_Format)",(46mm,18mm)); - label.lrt("*1_(MW):Molecular_weight(data)",(105mm,26mm)); - label.lrt("*2_(mw):Molecular_weight(calculated)",(105mm,21mm)); - label.lrt("*3_(fm):Molecular_formula(calculated)",(105mm,16mm)); - make_frame; - ) - fi - endfigm - fig_num:=0; -\end{mplibcode}\vspace{-1.2pt}\\ -%------------------------------------------------------------------------ \CONT@true% \loop% \advance\fig@num\@ne\relax% +\ifnum\fig@num=165 \CONT@false% +\else% \begin{mplibcode}% -%%%%%% beginfigm("t:EXA","v+:*") -%%%%%% beginfigm("t:EXA","v+:1") -%%%%%% beginfigm("t:EXA","v+:9") - beginfigm("t:EXA","v+:2") - if mc_check(mc)=0: - MC(scantokens(mc)) + beginfigm + getm(fig_num); + if checkm(mc)=0: + cv(scantokens(mc)) ext( defaultfont:="cmtt9"; label.lrt("["&decimal(fig_num)&"]",(0,h)); - label.llft(inf_EXA,(w,h)); - if length(inf_EN)>23: + label.llft(EXA,(w,h)); + if length(EN)>23: nA:=defaultscale; - defaultscale:=23/length(inf_EN); label.lrt(inf_EN, (w,h)); + defaultscale:=23/length(EN); label.lrt(EN, (w,h)); defaultscale:=nA; else: - label.lrt(inf_EN, (w,h)); + label.lrt(EN, (w,h)); fi - label.lrt(inf_Cat,(75mm,h)); - label.lrt(inf_MW,(105mm,h)); - label.lrt(cal_MW,(130mm,h)); - label.lrt(cal_FM,(155mm,h)); + label.lrt(CAT,(75mm,h)); + label.lrt(MW,(105mm,h)); + label.lrt(mw,(130mm,h)); + label.lrt(fm,(155mm,h)); make_frame; if mc_row>12: defaultscale:=0.6; row_h:=5.25; ef mc_row>8: defaultscale:=0.8; row_h:=6.5; @@ -170,13 +140,12 @@ label.lrt(mc[i],(w+mc_indent[i]*4.25,h-(i-1)*row_h-11.5)); endfor ) - VerbatimTeX("\gdef\EN{"&inf_EN&"}"); + VerbatimTeX("\gdef\EN{"&EN&"}"); fi endfigm - VerbatimTeX("\gdef\EOF{"&decimal(f_EOF)&"}"); \end{mplibcode}\vspace{-1.2pt}\\ %------------------------------------------------------------------------ -\ifx\EOF\one \CONT@false \fi% +\fi% \message{[\the\fig@num:\EN]}% \ifCONT@ \repeat% %------------------------------------------------------------------------------ diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf Binary files differindex 2ffe96738f5..f953b6e5585 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex index 834a6516f80..2434fb8b4cb 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex @@ -1,8 +1,8 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format manual by Akira Yamaji 2023.01.29 +% Molecular Coding Format manual by Akira Yamaji 2023.05.07 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% ** mcf2graph.mf must be version 4.92 -% ** use mcf_library.mcf +% ** mcf2graph.mf must be version 5.00 +% ** use main_lib.mcf % ** typeset by LuaLaTeX(luamplib) %---------------------------------------------------------------------------- \documentclass[a4paper]{article} @@ -21,17 +21,6 @@ \begin{mplibcode} input mcf2graph; \end{mplibcode} -\everymplib{% - sw_output:=Fig+Calc; - tag1:="J"; tag2:="C"; tag3:="fm"; tag4:="mw"; tag5:="EN"; tag6:="MW"; - fsize:=(60mm,35mm); - blength:=0mm; - max_blength:=10mm; - ratio_thickness_bond:=0.015; - ratio_atom_bond:=0.36; - sw_frame:=Outside; - fmargin:=(2mm,1mm); -}% %---------------------------------------------------------------------------- \edef\fext{mps}% \topmargin=-18mm @@ -54,126 +43,93 @@ \vspace{5mm}% \quad \begin{mplibcode} -fsize:=(40mm,25mm); blength:=6mm; sw_frame:=0; -beginfigm("EN:Glycine",":<30,NH2,!2,COOH") - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm -beginfigm("EN:L-Alanine",":<30,NH2,!~wb,/_,!,COOH") - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm -beginfigm("EN:L-Valine",":<30,NH2,!~wb,/?!,!,COOH") - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm -beginfigm("EN:L-Leucine",":<30,NH2,!~wb,/'(!,?!),!,COOH") - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm +sw_output:=Fig+Calc; +max_blength:=10mm; +ratio_thickness_bond:=0.015; +ratio_atom_bond:=0.36; +fmargin:=(2mm,1mm); +fsize:=(40mm,25mm); +blength:=6mm; +sw_frame:=0; +% Glycine", +beginfigm cv(<30,NH2,!2,COOH) endfigm +% L-Alanine +beginfigm cv(<30,NH2,!~wb,/_,!,COOH) endfigm +% L-Valine +beginfigm cv(<30,NH2,!~wb,/?!,!,COOH) endfigm +% L-Leucine +beginfigm cv(<30,NH2,!~wb,/'(!,?!),!,COOH) endfigm \end{mplibcode} \\ \begin{mplibcode} -fsize:=(40mm,25mm); blength:=6mm; sw_frame:=0; -beginfigm("EN:L-Isoleucine",":<30,NH2,!~wb,/'(/*_,!2),!,COOH") - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm -beginfigm("EN:L-Serine",":<30,NH2,!~wb,/!OH,!,COOH") - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm -beginfigm("EN:L-Threonine",":<30,NH2,!~wb,/'(/_,!~wf,OH),!,COOH") - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm -beginfigm("EN:L-Cysteine",":<30,NH2,!~wb,/!SH,!,COOH") - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm +% L-Isoleucine +beginfigm cv(<30,NH2,!~wb,/'(/*_,!2),!,COOH) endfigm +% L-Serine +beginfigm cv(<30,NH2,!~wb,/!OH,!,COOH) endfigm +% L-Threonine +beginfigm cv(<30,NH2,!~wb,/'(/_,!~wf,OH),!,COOH) endfigm +% L-Cysteine +beginfigm cv(<30,NH2,!~wb,/!SH,!,COOH) endfigm \end{mplibcode} \\ \begin{mplibcode} -fsize:=(40mm,25mm); blength:=6mm; sw_frame:=0; -beginfigm("EN:L-Methionine",":<30,NH2,!~wb,/'(!2,S,!),!,COOH") - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm -beginfigm("EN:L-Phenylalanine",":<30,NH2,!~wb,/!Ph,!,COOH") - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm -beginfigm("EN:L-Tyrosine",":<30,NH2,!~wb,/'(!Ph,-3:/OH),!,COOH") - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm -beginfigm("EN:L-Triptophan", - ":<30,NH2,!~wb,!,COOH,@2,\,!,<24,|,?5,-4=Ph,2=dr,5=dl,4:NH") - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm +% L-Methionine +beginfigm cv(<30,NH2,!~wb,/'(!2,S,!),!,COOH) endfigm +% L-Phenylalanine +beginfigm cv(<30,NH2,!~wb,/!Ph,!,COOH) endfigm +% L-Tyrosine +beginfigm cv(<30,NH2,!~wb,/'(!Ph,-3:/OH),!,COOH) endfigm +% L-Triptophan +beginfigm cv(<30,NH2,!~wb,!,COOH,@2,\,!,<24,|,?5,-4=Ph,2=dr,5=dl,4:NH) endfigm \end{mplibcode} \\ \begin{mplibcode} -fsize:=(40mm,25mm); blength:=6mm; sw_frame:=0; -beginfigm("EN:L-Prorine",":<18,?5,3:NH,4:*/COOH") - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm -beginfigm("EN:L-Glutamine", - ":<30,NH2,!~wb,!,COOH,@2,\`1,!`1,!,//O,!,NH2") - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm -beginfigm("EN:L-Asparagine",":<30,NH2,!~wb,/'(!,//O,!,NH2),!,COOH") - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm -beginfigm("EN:L-Aspartic acid",":<30,NH2,!~wb,/!COOH,!,COOH") - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm +% L-Prorine +beginfigm cv(<18,?5,3:NH,4:*/COOH) endfigm +% L-Glutamine +beginfigm cv(<30,NH2,!~wb,!,COOH,@2,\`1,!`1,!,//O,!,NH2) endfigm +% L-Asparagine +beginfigm cv(<30,NH2,!~wb,/'(!,//O,!,NH2),!,COOH) endfigm +% L-Aspartic acid +beginfigm cv(<30,NH2,!~wb,/!COOH,!,COOH) endfigm \end{mplibcode} \\ \begin{mplibcode} -fsize:=(40mm,25mm); blength:=6mm; sw_frame:=0; -beginfigm("EN:L-Glutamic acid",":<30,NH2,!~wb,/'(!2,COOH),!,COOH") - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm -beginfigm("EN:L-Lysine",":<30,NH2,!~wb,/'(!4,NH2),!,COOH") - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm -beginfigm("EN:L-Arginine", - ":<30,NH2,!~wb,!,COOH,@2,\`1,!`1,!2,NH,!,//NH,!,NH2") - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm -beginfigm("EN:L-Hystidine", - ":<30,NH2,!~wb,!,COOH,@2,\,!,|,?5,{1,3}=dl,3:N,5:NH") - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm +% L-Glutamic acid +beginfigm cv(<30,NH2,!~wb,/'(!2,COOH),!,COOH) endfigm +% L-Lysine +beginfigm cv(<30,NH2,!~wb,/'(!4,NH2),!,COOH) endfigm +% L-Arginine +beginfigm cv(<30,NH2,!~wb,!,COOH,@2,\`1,!`1,!2,NH,!,//NH,!,NH2) endfigm +% L-Hystidine +beginfigm cv(<30,NH2,!~wb,!,COOH,@2,\,!,|,?5,{1,3}=dl,3:N,5:NH) endfigm \end{mplibcode} \\ \begin{mplibcode} -fsize:=(40mm,25mm); blength:=6mm; sw_frame:=0; -beginfigm("EN:L-DOPA",":<30,NH2,!~wb,!,COOH,@2,\,!,Ph,{-3,-4}:/OH") - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm -beginfigm("EN:Ornithine",":<30,NH2,!~wb,/'(!3,NH2),!,COOH") - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm -beginfigm("EN:Citrulline",":<30,NH2,!~wb,/'(!3,NH,!,//O,!,NH2),!,COOH") - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm -beginfigm("EN:GABA",":<30,NH2,!4,COOH") - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm +% L-DOPA +beginfigm cv(<30,NH2,!~wb,!,COOH,@2,\,!,Ph,{-3,-4}:/OH) endfigm +% Ornithine +beginfigm cv(<30,NH2,!~wb,/'(!3,NH2),!,COOH) endfigm +% Citrulline +beginfigm cv(<30,NH2,!~wb,/'(!3,NH,!,//O,!,NH2),!,COOH) endfigm +% GABA +beginfigm cv(<30,NH2,!4,COOH) endfigm \end{mplibcode} \\ \begin{mplibcode} -fsize:=(40mm,25mm); blength:=6mm; sw_frame:=0; -beginfigm("EN:amino Levulinic acid",":<30,NH2,!2,//O,!3,COOH") - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm -beginfigm("EN:4-amino benzoic acid",":<30,Ph,1:/NH2,4:/COOH") - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm -beginfigm("EN:L-Carboxyl glutamic acid", - ":<30,NH2,!~wb,/'(!,/COOH,!,COOH),!,COOH") - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm -beginfigm("EN:L-Hydroxy Prorine",":<18,?5,1:/OH,3:NH,4:*/COOH") - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm +% amino Levulinic acid +beginfigm cv(<30,NH2,!2,//O,!3,COOH) endfigm +% 4-amino benzoic acid +beginfigm cv(<30,Ph,1:/NH2,4:/COOH) endfigm +% L-Carboxyl glutamic acid +beginfigm cv(<30,NH2,!~wb,/'(!,/COOH,!,COOH),!,COOH) endfigm +% L-Hydroxy Prorine +beginfigm cv(<18,?5,1:/OH,3:NH,4:*/COOH) endfigm \end{mplibcode} %----------------------------------------------------------------------------- \twocolumn \thispagestyle{empty} \tableofcontents -%----------------------------------------------------------------------------- \linethickness{0.08mm}% %---------------------------------------------------------------------------- \newpage @@ -199,13 +155,15 @@ $n (0<=n<360): absolute angle \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:Chain 1") +sw_frame:=Outside; +blength:=0; +beginfigm fsize:=(60mm,17mm); sw_numbering:=Bond; numbering_end:=6; ratio_chain_ring:=1; %---------------------------------------------------------------------- - MC(<15,-30,45,-45,60,$300,$0, + cv(<15,-30,45,-45,60,$300,$0, {1^$15,2^$345,3^$30,4^$345}:/_~dt,{5,6}=vf, ) add( @@ -230,13 +188,13 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:Chain 2") +beginfigm fsize:=(60mm,17mm); sw_numbering:=Bond; numbering_end:=6; ratio_chain_ring:=1; %---------------------------------------------------------------------- - MC(<-30,!6, + cv(<-30,!6, {1^-120,2^60,3^-60,4^60,5^-60,6^60}:/_~dt ) add( @@ -262,13 +220,13 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:Jump and Branch") +beginfigm fsize:=(60mm,16mm); fmargin:=(2mm,2mm); sw_trimming:=1; sw_numbering:=Atom; ratio_chain_ring:=1; - MC(<-30,!6,@3,0,!,@5,-30) + cv(<-30,!6,@3,0,!,@5,-30) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -281,13 +239,13 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:Jump and Branch") +beginfigm fsize:=(60mm,16mm); fmargin:=(2mm,2mm); sw_numbering:=Atom; sw_trimming:=1; ratio_chain_ring:=1; - MC(<-30,!6,@3,\,!) + cv(<-30,!6,@3,\,!) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -308,14 +266,14 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:branch1") +beginfigm fsize:=(60mm,16mm); fmargin:=(2mm,2mm); sw_numbering:=Atom; sw_trimming:=1; numbering_end:=10; ratio_chain_ring:=1; - MC(<30,!10,@2,\,!,@4,*\,!,@6,\*,!,@8,\\,!,@10,*\*,!) + cv(<30,!10,@2,\,!,@4,*\,!,@6,\*,!,@8,\\,!,@10,*\*,!) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -330,7 +288,7 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:branch2") +beginfigm fsize:=(60mm,20mm); fmargin:=(2mm,2mm); sw_trimming:=1; @@ -338,7 +296,7 @@ beginfigm("EN:branch2") numbering_end:=7; ratio_chain_ring:=1; %------------------------- - MC(<30,!6,@2,\~dr,!,@4,\`1.5,-90,@6,15,-60) + cv(<30,!6,@2,\~dr,!,@4,\`1.5,-90,@6,15,-60) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -351,14 +309,14 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:Connect atom") +beginfigm fsize:=(60mm,20mm); fmargin:=(2mm,2mm); sw_trimming:=1; sw_numbering:=Atom; ratio_chain_ring:=1; %---------------------------------- - MC(<-30,!6,@3,\,!3,&6~bd,@9,&4~bz) + cv(<-30,!6,@3,\,!3,&6~bd,@9,&4~bz) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -371,13 +329,13 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:ring") +beginfigm fsize:=(60mm,20mm); sw_trimming:=1; fmargin:=(2mm,3mm); sw_numbering:=Bond; %--------------------------- - MC(?6) + cv(?6) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -390,7 +348,7 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:rotate 1") +beginfigm fsize:=(60mm,20mm); fmargin:=(2mm,3mm); sw_trimming:=1; @@ -399,7 +357,7 @@ beginfigm("EN:rotate 1") numbering_end:=7; defaultscale:=0.5; labeloffset:=2bp; - MC(#1,0,0,<90,0,<-90,0,<$315,0,<$90,0,<$0,0,{1:7}=vf, + cv(#1,0,0,<90,0,<-90,0,<$315,0,<$90,0,<$0,0,{1:7}=vf, {3,4^180}:/_~dt) add( drawarrow B8/*.7{B8left}..{B3left}B3/*.7; label.urt("90",B8/*.7); @@ -434,12 +392,12 @@ tm : triple \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:change bond 1") +beginfigm fsize:=(70mm,10mm); fmargin:=(2mm,2mm); sw_trimming:=0; ratio_chain_ring:=1; - MC(<-30,!~dm,!,!~dl,!,!~dr,!~db,!~db,!,!~tm) + cv(<-30,!~dm,!,!~dl,!,!~dr,!~db,!~db,!,!~tm) add(defaultscale:=0.6; labeloffset:=0; label.rt("(dm)",A1+(0,-0.7l)); label.rt("(dl)",A3+(0,-0.7l)); @@ -474,12 +432,12 @@ vb:vector backward \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:change bond 2") +beginfigm fsize:=(70mm,10mm); fmargin:=(2mm,2mm); sw_trimming:=0; ratio_chain_ring:=1; - MC(<-30,!~wf,!,!~wb,!,!~zf,!,!~zb,!,!~vf,!,!~vb) + cv(<-30,!~wf,!,!~wb,!,!~zf,!,!~zb,!,!~vf,!,!~vb) add(defaultscale:=0.6; labeloffset:=0; label.rt("(wf)",A1+(0,-0.7l)); label.rt("(wb)",A3+(0,-0.7l)); @@ -508,13 +466,13 @@ bd : broad / bz : broad dotted \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:change bond 3") +beginfigm fsize:=(70mm,10mm); fmargin:=(2mm,2mm); blength:=9mm; sw_trimming:=1; ratio_chain_ring:=1; - MC(<-30,!7,1=dt,3=wv,5=bd,7=bz) + cv(<-30,!7,1=dt,3=wv,5=bd,7=bz) add(defaultscale:=0.6; labeloffset:=0; label.rt("(dt)",A1+(0,-0.6l)); label.rt("(wv)",A3+(0,-0.6l)); @@ -552,11 +510,11 @@ dm_ : duble over line \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:over line") +beginfigm sw_trimming:=1; fsize:=(75mm,20mm); ratio_chain_ring:=1; - MC(<30,!18,$90`1.5,90`15.5, + cv(<30,!18,$90`1.5,90`15.5, {2~si_,4~wf_,6~wb_,8~zf_,10~zb_, 12~bd_,14~dl_,16~dr_,18~dm_}:/_`2) endfigm @@ -577,17 +535,17 @@ wb_r : wedge backward (half width) \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:Steric ring") +beginfigm fsize:=(75mm,16mm); - MCat(0.05,0.5)(#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, + cv_at(0.05,0.5)(#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, #.5,{1^$-90,2^$90,3^$-90,4^$90}:/OH,6^$90:/!OH) defaultscale:=0.6; - MCat(0.5,0.7)(0~wf_r) add(label.lft("wf_r:",A1);) - MCat(0.5,0.2)(0~wf) add(label.lft("wf:",A1);) - MCat(0.75,0.7)(0~bd_r) add(label.lft("bd_r:",A1);) - MCat(0.75,0.2)(0~bd) add(label.lft("bd:",A1);) - MCat(1,0.7)(0~wb_r) add(label.lft("wb_r:",A1);) - MCat(1,0.2)(0~wb) add(label.lft("wb:",A1);) + cv_at(0.5,0.7)(0~wf_r) add(label.lft("wf_r:",A1);) + cv_at(0.5,0.2)(0~wf) add(label.lft("wf:",A1);) + cv_at(0.75,0.7)(0~bd_r) add(label.lft("bd_r:",A1);) + cv_at(0.75,0.2)(0~bd) add(label.lft("bd:",A1);) + cv_at(1,0.7)(0~wb_r) add(label.lft("wb_r:",A1);) + cv_at(1,0.2)(0~wb) add(label.lft("wb:",A1);) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -600,11 +558,11 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:change multi bond") +beginfigm fsize:=(60mm,8mm); fmargin:=(2mm,3mm); ratio_chain_ring:=1; - MC(<30,!9,{2,4,6,8'}=dl) + cv(<30,!9,{2,4,6,8'}=dl) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -618,10 +576,10 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:change bond length1") +beginfigm fsize:=(55mm,8mm); sw_numbering:=Bond; - MC(<-30,!2,!4`1.2,!2) + cv(<-30,!2,!4`1.2,!2) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -635,10 +593,10 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:change bond length2") +beginfigm fsize:=(55mm,8mm); sw_numbering:=Bond; - MC(<-30,!2,#1.2,!4,##,!2) + cv(<-30,!2,#1.2,!4,##,!2) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -650,12 +608,12 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:change ring length") +beginfigm fsize:=(60mm,16mm); fmargin:=(2mm,2mm); sw_trimming:=1; sw_numbering:=Bond; - MC(?6,@4,\,?6`1.2) + cv(?6,@4,\,?6`1.2) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -668,10 +626,10 @@ Insert hetero atom \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:Insert atom") +beginfigm sw_trimming:=1; fsize:=(50mm,7mm); - MC(<-30,!2,O,!2,N,!2) + cv(<-30,!2,O,!2,N,!2) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -685,12 +643,12 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:change atom",":<30,!5,2:O,{3,4}:N") +beginfigm fsize:=(70mm,10mm); msize:=(0.48,1); - MCat(0,0.5)(scantokens(mc)) + cv_at(0,0.5)(<30,!5,2:O,{3,4}:N) sw_numbering:=Atom; - MCat(1,0.5)(scantokens(mc)) + cv_at(1,0.5)(<30,!5,2:O,{3,4}:N) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -703,13 +661,13 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:change atom brock address 1",":?6,@4,\,|,?6,2:O") +beginfigm fsize:=(70mm,14mm); fmargin:=(3mm,1.5mm); - MCat(0,.5)(scantokens(mc)) + cv_at(0,.5)(?6,@4,\,|,?6,2:O) sw_numbering:=Atom; msize:=(1,.88); - MCat(1,.5)(scantokens(mc)) + cv_at(1,.5)(?6,@4,\,|,?6,2:O) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -722,13 +680,14 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:change atom brock address 2",":?6,@4,\,|,?6,||,2:N") +beginfigm + cv(?6,@4,\,|,?6,||,2:N) fsize:=(70mm,14mm); fmargin:=(3mm,1.5mm); - MCat(0,.5)(scantokens(mc)) + cv_at(0,.5)(?6,@4,\,|,?6,||,2:N) sw_numbering:=Atom; msize:=(1,.88); - MCat(1,.5)(scantokens(mc)) + cv_at(1,.5)(?6,@4,\,|,?6,||,2:N) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -741,13 +700,13 @@ $2:N : change A$2 C to N **1<=n<=3095 \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:change atom absolute address",":?6,@4,\,?6,$2:N") +beginfigm fsize:=(70mm,14mm); fmargin:=(3mm,1.5mm); - MCat(0,.5)(scantokens(mc)) + cv_at(0,.5)(?6,@4,\,?6,$2:N) sw_numbering:=Atom; msize:=(1,.88); - MCat(1,.5)(scantokens(mc)) + cv_at(1,.5)(?6,@4,\,?6,$2:N) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -759,13 +718,13 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:change atom relative adress",":?6,@4,\,?6,-2:N") +beginfigm fsize:=(70mm,14mm); fmargin:=(3mm,1.5mm); - MCat(0,.5)(scantokens(mc)) + cv_at(0,.5)(?6,@4,\,?6,-2:N) sw_numbering:=Atom; msize:=(1,.88); - MCat(1,.5)(scantokens(mc)) + cv_at(1,.5)(?6,@4,\,?6,-2:N) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -778,10 +737,10 @@ p_ : positive / n_ : negative \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:Charged atom") +beginfigm sw_trimming:=1; fsize:=(60mm,12mm); - MC(<-30,!2,N,??,p_,!2,S,n_^180,!6,7:N,7:??,9:S,7:p_,9:n_^180) + cv(<-30,!2,N,??,p_,!2,S,n_^180,!6,7:N,7:??,9:S,7:p_,9:n_^180) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -799,12 +758,12 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:fused ring") +beginfigm fsize:=(60mm,18mm); fmargin:=(2mm,1.5mm); sw_trimming:=1; sw_numbering:=Bond; - MC(<30,?6,3=?6,3=dt,{7:11}=bd_r) + cv(<30,?6,3=?6,3=dt,{7:11}=bd_r) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -816,12 +775,12 @@ attached bond length \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:change ring length") +beginfigm fsize:=(60mm,25mm); fmargin:=(2mm,2mm); sw_trimming:=1; sw_numbering:=Bond; - MC(?6,@4,\,?6`1.2,5=?6,11=?6, + cv(?6,@4,\,?6`1.2,5=?6,11=?6, {14:23}=bd_r,{5,11}=dt) endfigm \end{mplibcode} @@ -835,13 +794,13 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:fused large 6 ring") +beginfigm fsize:=(60mm,18mm); fmargin:=(2mm,1.5mm); margin_top_bottom:=1.5mm; sw_numbering:=Bond; sw_trimming:=1; - MC(<30,?6,3=?6[13],3=dt,{7:11}=bd_r) + cv(<30,?6,3=?6[13],3=dt,{7:11}=bd_r) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -851,12 +810,12 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:fuse multi ring") +beginfigm fsize:=(70mm,20mm); fmargin:=(2mm,2mm); sw_numbering:=Bond; sw_trimming:=1; - MC(<30,?6,{-3,-4,-4,-2,-2,-4,-4}=?6,{4,8,13,20,25,28,33}=dt) + cv(<30,?6,{-3,-4,-4,-2,-2,-4,-4}=?6,{4,8,13,20,25,28,33}=dt) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -874,18 +833,18 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:fused ring 2") +beginfigm fsize:=(75mm,20mm); fmargin:=(2mm,2mm); sw_numbering:=Bond; msize:=(1,.9); - MCat( 0,.5)(<30,?6,{3,11--4}=?6,{11,4}=dt,{12:15}=bd_r) + cv_at( 0,.5)(<30,?6,{3,11--4}=?6,{11,4}=dt,{12:15}=bd_r) add(defaultscale:=0.4; label("(1)",p0);) msize:=(1,.9); - MCat(.5,.5)(<30,?6,3=?6,{11--4}=?5,{11,4}=dt,{12:14}=bd_r) + cv_at(.5,.5)(<30,?6,3=?6,{11--4}=?5,{11,4}=dt,{12:14}=bd_r) add(defaultscale:=0.4; label("(2)",p0);) msize:=(1,.9); - MCat( 1,.5)(<30,?6,3=?6,{11--4}=?4,{11,4}=dt,{12,13}=bd_r) + cv_at( 1,.5)(<30,?6,3=?6,{11--4}=?4,{11,4}=dt,{12,13}=bd_r) add(defaultscale:=0.4; label("(3)",p0);) endfigm \end{mplibcode} @@ -904,13 +863,13 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:fused ring 3") +beginfigm fsize:=(60mm,20mm); fmargin:=(2mm,2mm); sw_numbering:=Bond; - MCat(0,1)(?6,{3,10}=?6,16---4=?6,{16,4}=dt,{17:19}=bd_r) + cv_at(0,1)(?6,{3,10}=?6,16---4=?6,{16,4}=dt,{17:19}=bd_r) add(defaultscale:=0.4; label("(1)",p0);) - MCat(1,0)(?6,{3,10}=?6,16---4=?5,{16,4}=dt,{17,18}=bd_r) + cv_at(1,0)(?6,{3,10}=?6,16---4=?5,{16,4}=dt,{17,18}=bd_r) add(defaultscale:=0.4; label("(2)",p0);) endfigm \end{mplibcode} @@ -927,11 +886,11 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:fused ring 4") +beginfigm fsize:=(60mm,20mm); fmargin:=(2mm,2mm); sw_numbering:=Bond; - MC(<-30,?6,{3,10,15}=?6,21----4=?6,{21,4}=dt,{22,23}=bd_r) + cv(<-30,?6,{3,10,15}=?6,21----4=?6,{21,4}=dt,{22,23}=bd_r) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -943,12 +902,12 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:Spiro ring ") +beginfigm fsize:=(40mm,15mm); sw_numbering:=Atom; numbering_end:=7; ratio_chain_ring:=1; - MC(<30,!6,@4,?5) + cv(<30,!6,@4,?5) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -971,9 +930,9 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:group 1") +beginfigm fsize:=(75mm,18mm); - MC(<30,!,/_,!2,/!,!2,/!,!4,/?!,!4,/??!,!2,/'(Ph`0.8)^-60,!) + cv(<30,!,/_,!2,/!,!2,/!,!4,/?!,!4,/??!,!2,/'(Ph`0.8)^-60,!) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -994,9 +953,9 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:group 2") +beginfigm fsize:=(70mm,14mm); - MC(<30,!`1,//O,!2`1,*/H,!2`1,/*H,!2`1,*/*H,!2`1,**?3,!`1) + cv(<30,!`1,//O,!2`1,*/H,!2`1,/*H,!2`1,*/*H,!2`1,**?3,!`1) add(defaultscale:=0.75; label("//",A2-(0,0.45l)); label("*/",A4-(0,0.45l)); @@ -1022,10 +981,10 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:group 3") +beginfigm fsize:=(60mm,16mm); sw_trimming:=1; - MC(<-30,#1,!2,/_`2^30,!2,/!2>lr,!2,/!2>rl,!) + cv(<-30,#1,!2,/_`2^30,!2,/!2>lr,!2,/!2>rl,!) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -1037,12 +996,12 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:group 3") +beginfigm fsize:=(75mm,25mm); fmargin:=(2mm,2mm); sw_numbering:=Atom; numbering_end:=17; - MC(<30,!17,2:/_,3:/!,4:/!2,7:/iPr,8:/tBu,10:/'(Ph`0.6)^-15, + cv(<30,!17,2:/_,3:/!,4:/!2,7:/iPr,8:/tBu,10:/'(Ph`0.6)^-15, {11,12,13'}:*/_,{15,16,17'}:/*_) endfigm \end{mplibcode} @@ -1055,12 +1014,12 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:group 4") +beginfigm fsize:=(60mm,18mm); sw_trimming:=1; fmargin:=(2mm,2mm); sw_numbering:=Atom; numbering_end:=9; - MC(<30,!8`1,{2~wf,4~zf,6^-30,8^$120}:/_) + cv(<30,!8`1,{2~wf,4~zf,6^-30,8^$120}:/_) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -1072,12 +1031,12 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:group 5") +beginfigm fsize:=(60mm,16mm); sw_trimming:=1; sw_numbering:=Atom; numbering_end:=8; - MC(<-30,!7`1,3:/_`2^30,5:/!2>lr,7:/!2>rl) + cv(<-30,!7`1,3:/_`2^30,5:/!2>lr,7:/!2>rl) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -1098,11 +1057,11 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:chain strech direction mode 1") +beginfigm fsize:=(50mm,25mm); sw_trimming:=1; ratio_chain_ring:=1; - MC(?4,{3^-90,3^-30,3^90}:/!3>hz, + cv(?4,{3^-90,3^-30,3^90}:/!3>hz, {1^-60,1,1^60}:/!3>vt ) add(defaultscale:=0.5; labeloffset:=2bp; @@ -1129,10 +1088,11 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:Left-right_right-left") +beginfigm +%%%%% EN:Left-right_right-left fsize:=(40mm,20mm); sw_trimming:=1; - MC(<30,!4,2:/!6>30,4:/!4>-45) + cv(<30,!4,2:/!6>30,4:/!4>-45) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -1148,10 +1108,10 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:Fixed rotate angle") +beginfigm fsize:=(40mm,20mm); sw_trimming:=1; - MC(<30,!4,2:/!6>30,4:/!4>-45) + cv(<30,!4,2:/!6>30,4:/!4>-45) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -1163,10 +1123,10 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:Multiple rotate angle") +beginfigm fsize:=(60mm,20mm); sw_trimming:=1; - MC(<30,!6,6>'(90,-90,90,-90,90):/!5) + cv(<30,!6,6>'(90,-90,90,-90,90):/!5) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -1187,10 +1147,10 @@ SO : S,//O SOO : S,//O^35,//^-35 \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:change atom and group") +beginfigm fsize:=(60mm,12mm); sw_trimming:=1; - MC(<-30,!2,NH,!2,N!,!2,N!2,!2,SO,!2,SOO,!) + cv(<-30,!2,NH,!2,N!,!2,N!2,!2,SO,!2,SOO,!) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -1207,10 +1167,10 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:methyl*2,isopropyl,tert-butyl") +beginfigm fsize:=(60mm,12mm); sw_trimming:=1; - MC(<30,!9`1,?!,!,??,!,2:??,4:/?!,6:/??!,8:/N?!) + cv(<30,!9`1,?!,!,??,!,2:??,4:/?!,6:/??!,8:/N?!) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -1219,15 +1179,15 @@ endfigm '(..) : user defined parts iBuOH:='(!,/_,!,OH); -MC(<30,?6,{4,6}:/iBuOH) +cv(<30,?6,{4,6}:/iBuOH) \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:User definition") +beginfigm fsize:=(60mm,13mm); sw_trimming:=1; iBuOH:='(!,/_,!,OH); - MC(<30,?6,{4,6}:/iBuOH) + cv(<30,?6,{4,6}:/iBuOH) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -1237,11 +1197,11 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:Inline definition") +beginfigm fsize:=(60mm,13mm); fmargin:=(2mm,1mm); sw_trimming:=1; - MC(<30,!8,{2,6}:/'(!,/_,!,OH)) + cv(<30,!8,{2,6}:/'(!,/_,!,OH)) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -1256,11 +1216,11 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:Move position") +beginfigm fsize:=(70mm,16mm); fmargin:=(2mm,1mm); sw_trimming:=1; - MC(<30,?6,@3,\,!3,//O,!,O,n_^60,@$(6,1),H,p_^15) + cv(<30,?6,@3,\,!3,//O,!,O,n_^60,@$(6,1),H,p_^15) add(drawdot A1 withpen pencircle scaled 2bp; pickup pencircle scaled 0.1bp; for i=0 upto 6: @@ -1280,11 +1240,11 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:Serial number") +beginfigm fsize:=(75mm,14mm); max_blength:=8mm; sw_numbering:=Atom; numbering_end:=15; - MC(<30,!14,{2,6:10,14}:/_~bd_r`0.5) + cv(<30,!14,{2,6:10,14}:/_~bd_r`0.5) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -1294,8 +1254,8 @@ endfigm \index{blue}% \index{green}% \begin{verbatim} -beginfigm() - MC( +beginfigm + cv( <30,Ph,{2,5}:N,3:/NH2,4:/COOH, %--------------------- 2:red, % red A2 @@ -1307,10 +1267,10 @@ endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:Change color") +beginfigm fsize:=(50mm,20mm); max_blength:=8mm; - MC( + cv( <30,Ph,{2,5}:N,3:/NH2,4:/COOH, 2:red,5:blue,3=green ) @@ -1320,20 +1280,20 @@ endfigm \subsubsection{Change font} \index{atomfont}% \begin{verbatim} -beginfigm() +beginfigm %---------------- atomfont:="cmr8"; %---------------- - MC(<30,Ph,{2,5}:N,3:/NH2,4:/COOH) + cv(<30,Ph,{2,5}:N,3:/NH2,4:/COOH) endfigm \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:Change font") +beginfigm fsize:=(50mm,20mm); max_blength:=8mm; atomfont:="cmr8"; - MC(<30,Ph,{2,5}:N,3:/NH2,4:/COOH) + cv(<30,Ph,{2,5}:N,3:/NH2,4:/COOH) endfigm \end{mplibcode} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% @@ -1344,20 +1304,21 @@ endfigm \begin{verbatim} mangle=0 ** default -MCat(0.2,0.5)(Ph) +cv_at(0.2,0.5)(Ph) mangle:=30; -MCat(0.8,0.5)(Ph) +cv_at(0.8,0.5)(Ph) \end{verbatim} %----------------------------------------- +%% mangle \begin{mplibcode} -beginfigm("EN:mangle") +beginfigm fsize:=(50mm,15mm); blength:=6mm; mangle:=0; - MCat(0.2,0.5)(Ph) + cv_at(0.2,0.5)(Ph) add(drawarrow((A1 shifted (aw,0)) rotated A1ang..A1);) mangle:=30; - MCat(0.8,0.5)(Ph) + cv_at(0.8,0.5)(Ph) add(drawarrow((A1 shifted (aw,0)) rotated A1ang..A1);) endfigm \end{mplibcode} @@ -1372,10 +1333,11 @@ blength=0 ** default \end{verbatim} %----------------------------------------- \begin{mplibcode} -beginfigm("EN:blength=0") +%%% blength=0 +beginfigm sw_frame:=Bothside; fsize:=(40mm,15mm); - MC(<30,Ph) + cv(<30,Ph) ext(pickup pencircle scaled 0.2pt; for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor @@ -1392,11 +1354,12 @@ blength=60mm(width)*0.1=6mm \end{verbatim} %--------------------------------------------- \begin{mplibcode} -beginfigm("EN:0<blength=<1") +%% 0<blength=<1 +beginfigm sw_frame:=Bothside; fsize:=(40mm,15mm); blength:=0.1; - MC(<30,Ph) + cv(<30,Ph) ext(pickup pencircle scaled 0.2pt; for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor @@ -1413,11 +1376,12 @@ blength=9mm \end{verbatim} %--------------------------------------------- \begin{mplibcode} -beginfigm("EN:blength>1") +%%%% blength>1 +beginfigm sw_frame:=Bothside; fsize:=(40mm,15mm); blength:=8mm; - MC(<30,Ph) + cv(<30,Ph) ext(pickup pencircle scaled 0.2pt; for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor @@ -1433,12 +1397,13 @@ endfigm msize=(1,1) ** default \end{verbatim} %--------------------------------------------- +%% msize=(1) \begin{mplibcode} -beginfigm("EN:msize=(1)") +beginfigm sw_frame:=Bothside+Mol; fsize:=(40mm,15mm); msize:=(1,1); - MC(<30,Ph) + cv(<30,Ph) ext(pickup pencircle scaled 0.2pt; for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor @@ -1453,12 +1418,13 @@ msize=(0.25,1) msize=40mm-4mm*0.25=9mm \end{verbatim} %--------------------------------------------- +%% msize=(0.25,1) \begin{mplibcode} -beginfigm("EN:msize=(0.25,1)") +beginfigm sw_frame:=Bothside+Mol; fsize:=(40mm,15mm); msize:=(0.25,1); - MC(<30,Ph) + cv(<30,Ph) ext(pickup pencircle scaled 0.2pt; for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor @@ -1472,12 +1438,13 @@ endfigm msize=(11mm,11mm) \end{verbatim} %--------------------------------------------- +%% msize=(11mm,11mm) \begin{mplibcode} -beginfigm("EN:msize=(11mm,11mm)") +beginfigm sw_frame:=Bothside+Mol; fsize:=(40mm,15mm); msize:=(11mm,11mm); - MC(<30,Ph) + cv(<30,Ph) ext(pickup pencircle scaled 0.2pt; for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor @@ -1493,13 +1460,14 @@ endfigm mposition=(0.5,0.5) ** default \end{verbatim} %--------------------------------------------- +%% mposition \begin{mplibcode} -beginfigm("EN:mposition") +beginfigm sw_frame:=Bothside+Mol; fsize:=(40mm,15mm); msize:=(1,0.8); mposition:=(0.5,0.5); - MC(<30,Ph) + cv(<30,Ph) endfigm \end{mplibcode} %-------------------------------------------------------------- @@ -1507,13 +1475,14 @@ endfigm mposition=(1,0) \end{verbatim} %--------------------------------------------- +%% mposition \begin{mplibcode} -beginfigm("EN:mposition") +beginfigm sw_frame:=Bothside+Mol; fsize:=(40mm,15mm); msize:=(1,0.8); mposition:=(1,0); - MC(<30,Ph) + cv(<30,Ph) endfigm \end{mplibcode} %-------------------------------------------------------------- @@ -1522,12 +1491,12 @@ mposition=(10mm,4mm) \end{verbatim} %--------------------------------------------- \begin{mplibcode} -beginfigm("EN:mposition") +beginfigm sw_frame:=sw_frame+Mol; fsize:=(40mm,15mm); msize:=(1,0.8); mposition:=(10mm,4mm); - MC(<30,Ph) + cv(<30,Ph) ext(drawdot p1 withpen pencircle scaled 3pt; pickup pencircle scaled 0.2pt; for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor @@ -1549,11 +1518,12 @@ fsize=(figure width,figure height) fsize=(40mm,15mm) \end{verbatim} %--------------------------------------------- +%% Figure size \begin{mplibcode} -beginfigm("EN:Figure size") +beginfigm fsize:=(40mm,12mm); sw_frame:=Outside; - MC(<30,Ph) + cv(<30,Ph) ext(pickup pencircle scaled 0.2pt; for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor @@ -1572,12 +1542,13 @@ fmargin=(margin left rigth,top bottom) fmargin=(10mm,2mm) \end{verbatim} %--------------------------------------------- +%% fmargin \begin{mplibcode} -beginfigm("EN:fmargin") +beginfigm fsize:=(40mm,12mm); sw_frame:=Bothside+Mol; - fmargin:=(10mm,1mm); - MC(<30,Ph) + fmargin:=(10mm,2mm); + cv(<30,Ph) ext(pickup pencircle scaled 0.2pt; for i=0 upto w/mm: draw (i*mm,0)--(i*mm,-.5mm); endfor for i=0 upto h/mm: draw (0,i*mm)--(-.5mm,i*mm); endfor @@ -1594,12 +1565,13 @@ endfigm default: offset_thickness=0.2pt \end{verbatim} %--------------------------------------------- +%%offset_thickness \begin{mplibcode} -beginfigm("EN:offset_thickness",":<30,Ph") +beginfigm fsize:=(60mm,12mm); - offset_thickness:=0.0pt; MCat(0.1,0.5)(scantokens(mc)) - offset_thickness:=0.2pt; MCat(0.55,0.5)(scantokens(mc)) - offset_thickness:=0.5pt; MCat(1,0.5)(scantokens(mc)) + offset_thickness:=0.0pt; cv_at(0.1,0.5)(<30,Ph) + offset_thickness:=0.2pt; cv_at(0.55,0.5)(<30,Ph) + offset_thickness:=0.5pt; cv_at(1,0.5)(<30,Ph) ext(defaultscale:=0.6; labeloffset:=1bp; label.urt("0.0pt",(0,1bp)); label.urt("0.2pt",(0.36w,1bp)); @@ -1615,11 +1587,11 @@ default: offset_bond_gap=0.3pt \end{verbatim} %--------------------------------------------- \begin{mplibcode} -beginfigm("EN:offset_bond_gap",":<30,Ph") +beginfigm fsize:=(60mm,12mm); - offset_bond_gap:=0.0pt; MCat(0.1, 0.5)(scantokens(mc)) - offset_bond_gap:=0.3pt; MCat(0.55,0.5)(scantokens(mc)) %<<== default - offset_bond_gap:=1.0pt; MCat(1, 0.5)(scantokens(mc)) + offset_bond_gap:=0.0pt; cv_at(0.1, 0.5)(<30,Ph) + offset_bond_gap:=0.3pt; cv_at(0.55,0.5)(<30,Ph) %<<== default + offset_bond_gap:=1.0pt; cv_at(1, 0.5)(<30,Ph) ext(defaultscale:=0.6; labeloffset:=1bp; label.urt("0.0pt",(0,1bp)); label.urt("0.3pt",(0.36w,1bp)); @@ -1635,11 +1607,11 @@ default: offset_atom=0.8pt \end{verbatim} %--------------------------------------------- \begin{mplibcode} -beginfigm("EN:offset_atom") +beginfigm fsize:=(60mm,12mm); - offset_atom:=0.0pt; MCat(0.1, .5)(<30,?6,3:O) - offset_atom:=0.8pt; MCat(.55, .5)(<30,?6,3:O) %<<== default - offset_atom:=2.0pt; MCat(1, .5)(<30,?6,3:O) + offset_atom:=0.0pt; cv_at(0.1, .5)(<30,?6,3:O) + offset_atom:=0.8pt; cv_at(.55, .5)(<30,?6,3:O) %<<== default + offset_atom:=2.0pt; cv_at(1, .5)(<30,?6,3:O) ext(defaultscale:=0.6; labeloffset:=1bp; label.urt("0.0pt",(0,1bp)); label.urt("0.8pt",(0.36w,1bp)); @@ -1655,11 +1627,11 @@ default: offset_wedge=0.4pt \end{verbatim} %--------------------------------------------- \begin{mplibcode} -beginfigm("EN:offset_wedge") +beginfigm fsize:=(60mm,12mm); - offset_wedge:=0.0pt; MCat(0.1,0.5)(<30,?6,5:*/_) - offset_wedge:=0.4pt; MCat(0.55,0.5)(<30,?6,5:*/_) %<<== default - offset_wedge:=1.0pt; MCat(1, 0.5)(<30,?6,5:*/_) + offset_wedge:=0.0pt; cv_at(0.1,0.5)(<30,?6,5:*/_) + offset_wedge:=0.4pt; cv_at(0.55,0.5)(<30,?6,5:*/_) %<<== default + offset_wedge:=1.0pt; cv_at(1, 0.5)(<30,?6,5:*/_) ext(defaultscale:=0.6; labeloffset:=1bp; label.urt("0.0pt",(0,1bp)); label.urt("0.4pt",(0.36w,1bp)); @@ -1675,12 +1647,12 @@ default: max_blength=10mm \end{verbatim} %--------------------------------------------- \begin{mplibcode} -beginfigm("EN:max_blength") +beginfigm fsize:=(60mm,20mm); sw_frame:=sw_frame+Mol; - max_blength:=5mm; MCat(0, .5)(<30,Ph) - max_blength:=8mm; MCat(.4,.5)(<30,Ph) - max_blength:=10mm; MCat(1, .5)(<30,Ph) %<<== default + max_blength:=5mm; cv_at(0, .5)(<30,Ph) + max_blength:=8mm; cv_at(.4,.5)(<30,Ph) + max_blength:=10mm; cv_at(1, .5)(<30,Ph) %<<== default ext(defaultscale:=0.6; labeloffset:=1bp; label("5mm", (0.1w,0.5h)); label("8mm", (0.42w,0.5h)); @@ -1698,11 +1670,11 @@ default: ratio_thickness_bond=0.015 \end{verbatim} %--------------------------------------------- \begin{mplibcode} -beginfigm("EN:ratio_thickness_bond") +beginfigm fsize:=(60mm,12mm); - ratio_thickness_bond:=0.005; MCat(0.1,0.5)(<30,Ph) - ratio_thickness_bond:=0.015; MCat(.55,0.5)(<30,Ph) %<<== default - ratio_thickness_bond:=0.03; MCat(1, 0.5)(<30,Ph) + ratio_thickness_bond:=0.005; cv_at(0.1,0.5)(<30,Ph) + ratio_thickness_bond:=0.015; cv_at(.55,0.5)(<30,Ph) %<<== default + ratio_thickness_bond:=0.03; cv_at(1, 0.5)(<30,Ph) ext(defaultscale:=0.6; labeloffset:=1bp; label.urt("0.005",(0,1bp)); label.urt("0.015",(0.36w,1bp)); @@ -1718,11 +1690,11 @@ default: ratio_char_bond=1.5 \end{verbatim} %--------------------------------------------- \begin{mplibcode} -beginfigm("EN:ratio_char_bond") +beginfigm fsize:=(60mm,12mm); - ratio_char_bond:=1.0; MCat(0, .5)(<30,?6,6:O,3:NH) - ratio_char_bond:=1.5; MCat(.5, .5)(<30,?6,6:O,3:NH) %<<== default - ratio_char_bond:=2.0; MCat( 1, .5)(<30,?6,6:O,3:NH) + ratio_char_bond:=1.0; cv_at(0, .5)(<30,?6,6:O,3:NH) + ratio_char_bond:=1.5; cv_at(.5, .5)(<30,?6,6:O,3:NH) %<<== default + ratio_char_bond:=2.0; cv_at( 1, .5)(<30,?6,6:O,3:NH) ext(defaultscale:=0.6; labeloffset:=1bp; label.urt("1.0",(0,1bp)); label.urt("1.5",(0.36w,1bp)); @@ -1738,11 +1710,11 @@ default: ratio_bondgap_bond= 0.15 \end{verbatim} %--------------------------------------------- \begin{mplibcode} -beginfigm("EN:ratio_bondgap_bond") +beginfigm fsize:=(60mm,12mm); - ratio_bondgap_bond:=0.10; MCat(0.1, .5)(<30,Ph) - ratio_bondgap_bond:=0.15; MCat(.55, .5)(<30,Ph) %<<== default - ratio_bondgap_bond:=0.20; MCat(1 , .5)(<30,Ph) + ratio_bondgap_bond:=0.10; cv_at(0.1, .5)(<30,Ph) + ratio_bondgap_bond:=0.15; cv_at(.55, .5)(<30,Ph) %<<== default + ratio_bondgap_bond:=0.20; cv_at(1 , .5)(<30,Ph) ext(defaultscale:=0.6; labeloffset:=1bp; label.urt("0.10",(0,1bp)); label.urt("0.15",(0.36w,1bp)); @@ -1758,11 +1730,11 @@ default: ratio_atom_bond= 0.36 \end{verbatim} %--------------------------------------------- \begin{mplibcode} -beginfigm("EN:ratio_atom_bond") +beginfigm fsize:=(60mm,12mm); - ratio_atom_bond:=0.25; MCat(0.1, .5)(<30,?6,3:O) - ratio_atom_bond:=0.33; MCat(.55, .5)(<30,?6,3:O) %<<== default - ratio_atom_bond:=0.45; MCat(1, .5)(<30,?6,3:O) + ratio_atom_bond:=0.25; cv_at(0.1, .5)(<30,?6,3:O) + ratio_atom_bond:=0.33; cv_at(.55, .5)(<30,?6,3:O) %<<== default + ratio_atom_bond:=0.45; cv_at(1, .5)(<30,?6,3:O) ext(defaultscale:=0.6; labeloffset:=1bp; label.urt("0.25",(0,1bp)); label.urt("0.33",(0.36w,1bp)); @@ -1778,11 +1750,11 @@ default: ratio_wedge_bond=0.12 \end{verbatim} %------------------------------------------------------ \begin{mplibcode} -beginfigm("EN:ratio_wedge_bond") +beginfigm fsize:=(70mm,12mm); - ratio_wedge_bond:=0.1; MCat(0.05,.5)(?6,4:*/_) - ratio_wedge_bond:=0.12; MCat(.55, .5)(?6,4:*/_) %<<== default - ratio_wedge_bond:=0.2; MCat(1 , .5)(?6,4:*/_) + ratio_wedge_bond:=0.1; cv_at(0.05,.5)(?6,4:*/_) + ratio_wedge_bond:=0.12; cv_at(.55, .5)(?6,4:*/_) %<<== default + ratio_wedge_bond:=0.2; cv_at(1 , .5)(?6,4:*/_) ext(defaultscale:=0.6; labeloffset:=1bp; label.urt("0.10",(0,1bp)); label.urt("0.12",(0.36w,1bp)); @@ -1793,17 +1765,19 @@ endfigm %----------------------------------------------------------------------------- \subsubsection{Figure atom gap/atom length} \index{ratio\_atomgap\_atom}% +\index{readm()}% \begin{verbatim} default: ratio_atomgap_atom= 0.050 \end{verbatim} %------------------------------------------------------ \begin{mplibcode} -beginfigm("EN:ratio_atomgap_atom",":<30,!2`0.5,2:O") +beginfigm + readm("<30,!2`0.5,2:O") fsize:=(70mm,12mm); sw_frame:=sw_frame+Atom; - ratio_atomgap_atom:=0.00; MCat(0, .5)(scantokens(mc)) - ratio_atomgap_atom:=0.050; MCat(.5,.5)(scantokens(mc)) %<<== default - ratio_atomgap_atom:=0.12; MCat(1, .5)(scantokens(mc)) + ratio_atomgap_atom:=0.00; cv_at(0, .5)(scantokens(mc)) + ratio_atomgap_atom:=0.050; cv_at(.5,.5)(scantokens(mc)) %<<== default + ratio_atomgap_atom:=0.12; cv_at(1, .5)(scantokens(mc)) ext(defaultscale:=0.75; labeloffset:=1bp; label.urt("0.00",(0.05w,1bp)); label.urt("0.05",(0.45w,1bp)); @@ -1819,11 +1793,11 @@ default: ratio_chain_ring= 0.66 \end{verbatim} %------------------------------------------------------ \begin{mplibcode} -beginfigm("EN:ratio_chain_ring") +beginfigm fsize:=(70mm,12mm); - ratio_chain_ring:= 0.4; MCat(0.05,.5)(<30,?6,4:/!) - ratio_chain_ring:= 0.66; MCat(.45, .5)(<30,?6,4:/!) %<<== default - ratio_chain_ring:= 1; MCat(1, .5)(<30,?6,4:/!) + ratio_chain_ring:= 0.4; cv_at(0.05,.5)(<30,?6,4:/!) + ratio_chain_ring:= 0.66; cv_at(.45, .5)(<30,?6,4:/!) %<<== default + ratio_chain_ring:= 1; cv_at(1, .5)(<30,?6,4:/!) ext(defaultscale:=0.6; labeloffset:=1bp; label.urt("0.40",(0,1bp)); label.urt("0.66",(0.3w,1bp)); @@ -1839,11 +1813,12 @@ default: ratio_hashgap_bond=0.12 \end{verbatim} %------------------------------------------------------ \begin{mplibcode} -beginfigm("EN:ratio_hashgap_bond",":<30,!2,2:/*_`1.5") +beginfigm + readm("<30,!2,2:/*_`1.5") fsize:=(70mm,15mm); - ratio_hashgap_bond:=0.06; MCat(0.08,.5)(scantokens(mc)) - ratio_hashgap_bond:=0.12; MCat( .55,.5)(scantokens(mc)) %<<== default - ratio_hashgap_bond:=0.20; MCat(1, .5)(scantokens(mc)) + ratio_hashgap_bond:=0.06; cv_at(0.08,.5)(scantokens(mc)) + ratio_hashgap_bond:=0.12; cv_at( .55,.5)(scantokens(mc)) %<<== default + ratio_hashgap_bond:=0.20; cv_at(1, .5)(scantokens(mc)) ext(defaultscale:=0.6; labeloffset:=1bp; label.urt("0.06",(0,1bp)); label.urt("0.12",(0.4w,1bp)); @@ -1868,15 +1843,15 @@ numbering_end:=8; default: sw_numbering=0 sw_numbering:=Atom; -MC(<-30,!9) +cv(<-30,!9) \end{verbatim} %------------------------------------------------------ \begin{mplibcode} -beginfigm("EN:Switwch numbering atom") +beginfigm fsize:=(60mm,10mm); ratio_chain_ring:=1; numbering_start:=3; numbering_end:=8; - sw_numbering:=Atom; MC(<-30,!9) + sw_numbering:=Atom; cv(<-30,!9) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -1891,15 +1866,15 @@ numbering_end:=8; default: sw_numbering=0 sw_numbering:=Bond; -MC(<-30,!9) +cv(<-30,!9) \end{verbatim} %------------------------------------------------------ \begin{mplibcode} -beginfigm("EN:Switwch numbering bond") +beginfigm fsize:=(60mm,10mm); ratio_chain_ring:=1; numbering_start:=3; numbering_end:=8; - sw_numbering:=Bond; MC(<-30,!9) + sw_numbering:=Bond; cv(<-30,!9) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -1908,51 +1883,52 @@ endfigm \begin{verbatim} sw_trimming:=0; ** default msize:=(1,0.7); -MCat(0.2,0.3)(Ph) -MCat(0.8,0.7)(Ph) +cv_at(0.2,0.3)(Ph) +cv_at(0.8,0.7)(Ph) \end{verbatim} %------------------------------------------------------ \begin{mplibcode} -beginfigm("EN:Switwch trimming") +beginfigm fsize:=(60mm,20mm); sw_frame:=Bothside+Mol; - msize:=(1,.7); MCat(.2,.3)(Ph) - MCat(.8,.7)(Ph) + msize:=(1,.7); cv_at(.2,.3)(Ph) + cv_at(.8,.7)(Ph) endfigm \end{mplibcode} %------------------------------------------------------ \begin{verbatim} sw_trimming:=1; -MCat(0.2,0.3)(Ph) -MCat(0.8,0.7)(Ph) +cv_at(0.2,0.3)(Ph) +cv_at(0.8,0.7)(Ph) \end{verbatim} %------------------------------------------------------ \begin{mplibcode} -beginfigm("EN:Switwch trimming") +beginfigm fsize:=(60mm,20mm); sw_frame:=Bothside+Mol; sw_trimming:=1; msize:=(1,.7); - MCat(.2,.3)(Ph) - MCat(.8,.7)(Ph) + cv_at(.2,.3)(Ph) + cv_at(.8,.7)(Ph) endfigm \end{mplibcode} %----------------------------------------------------------------------------- \subsubsection{Expand mode} \index{sw\_expand}% \begin{verbatim} -MCat(0, .5)(<30,Ph,4:/COOH,3:/NH2) +cv_at(0, .5)(<30,Ph,4:/COOH,3:/NH2) sw_expand:=1; -MCat(1, .5)(<30,Ph,4:/COOH,3:/NH2) +cv_at(1, .5)(<30,Ph,4:/COOH,3:/NH2) ** default: sw_expand=0 \end{verbatim} %------------------------------------------------------ \begin{mplibcode} -beginfigm("EN:Switwch Expand",":<30,Ph,4:/COOH,3:/NH2") +beginfigm + readm("<30,Ph,4:/COOH,3:/NH2") fsize:=(60mm,20mm); - MCat(0, .5)(scantokens(mc)) + cv_at(0, .5)(scantokens(mc)) sw_expand:=1; - MCat(1, .5)(scantokens(mc)) + cv_at(1, .5)(scantokens(mc)) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -1964,11 +1940,12 @@ endfigm \end{verbatim} %------------------------------------------------------ \begin{mplibcode} -beginfigm("EN:Switwch abbreviate group",":<30,Ph,4:/Cl,3:/F") +beginfigm + readm("<30,Ph,4:/Cl,3:/F") fsize:=(60mm,12mm); - MCat(.15, .5)(scantokens(mc)) + cv_at(.15, .5)(scantokens(mc)) sw_abbreviate:=Group; - MCat(.85, .5)(scantokens(mc)) + cv_at(.85, .5)(scantokens(mc)) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -1980,11 +1957,12 @@ endfigm \end{verbatim} %------------------------------------------------------ \begin{mplibcode} -beginfigm("EN:Switwch abbreviate bondtype",":<30,Ph,4:/Cl,3:/F") +beginfigm + readm("<30,Ph,4:/Cl,3:/F") fsize:=(60mm,12mm); - MCat(.15, .5)(scantokens(mc)) + cv_at(.15, .5)(scantokens(mc)) sw_abbreviate:=Bond; - MCat(.85, .5)(scantokens(mc)) + cv_at(.85, .5)(scantokens(mc)) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -2003,11 +1981,11 @@ sw_frame=Outside \end{verbatim} %------------------------------------------------------ \begin{mplibcode} -beginfigm("EN:Switwch font frame 1") +beginfigm fsize:=(30mm,10mm); fmargin:=(5mm,1.5mm); sw_frame:=Outside; - MC(<30,Ph) + cv(<30,Ph) endfigm \end{mplibcode} %------------------------------------------------------ @@ -2017,11 +1995,11 @@ sw_frame=Inside \end{verbatim} %------------------------------------------------------ \begin{mplibcode} -beginfigm("EN:Switwch font frame 2") +beginfigm fsize:=(30mm,10mm); fmargin:=(5mm,1.5mm); sw_frame:=Inside; - MC(<30,Ph) + cv(<30,Ph) endfigm \end{mplibcode} %------------------------------------------------------ @@ -2031,11 +2009,11 @@ sw_frame=Bothside=Inside+Outside \end{verbatim} %------------------------------------------------------ \begin{mplibcode} -beginfigm("EN:Switwch font frame 3") +beginfigm fsize:=(30mm,10mm); fmargin:=(5mm,1.5mm); sw_frame:=Bothside; - MC(<30,Ph) + cv(<30,Ph) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -2047,12 +2025,12 @@ sw_frame=Mol \end{verbatim} %------------------------------------------------------ \begin{mplibcode} -beginfigm("EN:Switwch molecular frame") +beginfigm sw_frame:=Outside; fsize:=(40mm,11mm); msize:=(1,1); sw_frame:=sw_frame+Mol; - MC(<30,Ph) + cv(<30,Ph) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -2062,64 +2040,64 @@ endfigm sw_frame=Atom ** default: sw_frame=0 -MC(<30,COOH,!,COOH) +cv(<30,COOH,!,COOH) \end{verbatim} %--------------------------------------------- \begin{mplibcode} -beginfigm("EN:Switwch atom frame") +beginfigm fsize:=(60mm,10mm); sw_frame:=sw_frame+Atom; - MC(<30,COOH,!,COOH) + cv(<30,COOH,!,COOH) endfigm \end{mplibcode} %----------------------------------------------------------------------------- \subsection{Parameter setting} \subsubsection{Local parameter setting} -\index{beginfigm()}% +\index{beginfigm}% \index{endfigm}% \begin{verbatim} -beginfigm() - MC(Ph) +beginfigm + cv(Ph) endfigm -beginfigm() +beginfigm %-------------------------- ratio_thickness_bond:=0.05; %-------------------------- - MC(Ph) + cv(Ph) endfigm -beginfigm() - MC(Ph) +beginfigm + cv(Ph) endfigm \end{verbatim} %------------------------------------------------------ \quad \begin{mplibcode} fsize:=(15mm,12mm); -beginfigm("EN:Local setting 1") - MC(Ph) +beginfigm + cv(Ph) endfigm -beginfigm("EN:Local setting 2") +beginfigm ratio_thickness_bond:=0.05; - MC(Ph) + cv(Ph) endfigm -beginfigm("EN:Local setting 3") - MC(Ph) +beginfigm + cv(Ph) endfigm \end{mplibcode} %----------------------------------------------------------------------------- \subsubsection{Global parameter setting} \begin{verbatim} -beginfigm() - MC(Ph) +beginfigm + cv(Ph) endfigm %-------------------------- ratio_thickness_bond:=0.05; %-------------------------- -beginfigm() - MC(Ph) +beginfigm + cv(Ph) endfigm -beginfigm() - MC(Ph) +beginfigm + cv(Ph) endfigm \end{verbatim} %---------------------------------------------------- @@ -2127,23 +2105,23 @@ endfigm \begin{mplibcode} save_ratio:=ratio_thickness_bond; fsize:=(15mm,12mm); -beginfigm("EN:Global setting 1") - MC(Ph) +beginfigm + cv(Ph) endfigm ratio_thickness_bond:=0.05; -beginfigm("EN:Global setting 2") - MC(Ph) +beginfigm + cv(Ph) endfigm -beginfigm("EN:Global setting 3") - MC(Ph) +beginfigm + cv(Ph) endfigm ratio_thickness_bond:=save_ratio; \end{mplibcode} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\section{Function} +\section{Command} %----------------------------------------------------------------------------- -\subsection{Function MC()} -\index{MC()}% +\subsection{Command cv()} +\index{cv()}% \begin{verbatim} (Draw molecule) @@ -2155,28 +2133,28 @@ b: ratio molecular hight/figure hight c: x axis position d: y axis position -beginfigm() - MC(<30,Ph,3:/F,4:/Cl) +beginfigm + cv(<30,Ph,3:/F,4:/Cl) endfigm \end{verbatim} %------------------------------------------------ \begin{mplibcode} -beginfigm("EN:MC() ") +beginfigm fmargin:=(0.5mm,0.5mm); fsize:=(40mm,15mm); sw_frame:=Outside+Mol; - MC(<30,Ph,4:/Cl,3:/F) + cv(<30,Ph,4:/Cl,3:/F) endfigm \end{mplibcode} %----------------------------------------------------------------------------- -\subsection{Function MCat()} -\index{MCat()}% +\subsection{Command cv\_at()} +\index{cv\_at()}% \begin{verbatim} (Draw molecule at mposition) -MCat(c,d)(....) : +cv_at(c,d)(....) : -mposition:=(c,d); MC(....) +mposition:=(c,d); cv(....) c: x axis position d: y axis position @@ -2187,7 +2165,7 @@ blength:=0.07; sw_frame:=Outside; mangle:=0; for i=1 step -0.5 until 0: for j=0 step 0.33 until 1: - MCat(j,i)(Ph,4:N) + cv_at(j,i)(Ph,4:N) add(drawarrow((A1+A1up**aw)..A1); label(decimal(mangle), p0+(0.5w,0.5h)); @@ -2199,7 +2177,7 @@ endfor \end{verbatim} %--------------------------------------------- \begin{mplibcode} -beginfigm("EN:MCat()") +beginfigm defaultscale:=0.6; fsize:=(60mm,40mm); fmargin:=(3mm,3mm); @@ -2208,7 +2186,7 @@ beginfigm("EN:MCat()") mangle:=0; for i=1 step -0.5 until 0: for j=0 step 0.33 until 1: - MCat(j,i)(Ph,4:N) + cv_at(j,i)(Ph,4:N) add( drawarrow((A1+A1up**aw)..A1); label(decimal(mangle),p0+(0.5w,0.5h)); @@ -2219,46 +2197,44 @@ beginfigm("EN:MCat()") endfigm \end{mplibcode} %----------------------------------------------------------------------------- -\subsection{Function mc\_check()} -\index{mc\_check()}% +\subsection{Command checkm()} +\index{checkm()}% \begin{verbatim} (immediately compile) -beginfigm("EN:Pyridine") - MC(<30,Ph,2:N) +beginfigm + cv(<30,Ph,2:N) endfigm (check mcf and compile) -** mc_check(mc) : error count +** checkm(mc) : error count -beginfigm("EN:Pyridine", - ":<30,Ph,}2:N") % ** extra '}' - if mc_check(mc)=0: MC(scantokens(mc)) fi +beginfigm + readm("<30,Ph,}2:N") % ** extra '}' + putm; endfigm \end{verbatim} %----------------------------------------------------- \quad \begin{mplibcode} -beginfigm("EN:Pyridine",":<30,Ph,2:N") +beginfigm + readm("<30,Ph,2:N") sw_trimming:=0; fsize:=(12mm,12mm); - if mc_check(mc)=0: MC(scantokens(mc)) fi + putm; endfigm -beginfigm("EN:Pyridine",":<30,Ph,2):N") +beginfigm + readm("<30,Ph,2):N") sw_trimming:=0; fsize:=(12mm,12mm); - if mc_check(mc)=0: MC(scantokens(mc)) fi + putm; endfigm \end{mplibcode} -%----------------------------------------------------- -\begin{verbatim} -mc_check(mc)=0 mc_check(mc)>=1 -\end{verbatim} %=============================================================================== \newpage -\subsection{Function add()} +\subsection{Command add()} \index{add()}% \index{plus}% \index{minus}% @@ -2337,12 +2313,12 @@ lonepair r: ':' rotated r << : rotated a /* b : point b of a -beginfigm("EN:add() 1") +beginfigm fsize:=(70mm,40mm); sw_frame:=sw_frame+Atom+Mol; max_blength:=10mm; msize:=(.91,.9); - MCat(.5,.85)(<30,?6,{2,5}:O) + cv_at(.5,.85)(<30,?6,{2,5}:O) add( defaultscale:=.8; labeloffset:=.3aw; @@ -2370,12 +2346,12 @@ endfigm \end{verbatim} %------------------------------------------------------------------------------ \begin{mplibcode} -beginfigm("EN:add() 1") +beginfigm fsize:=(70mm,40mm); sw_frame:=sw_frame+Atom+Mol; max_blength:=10mm; msize:=(.91,.9); - MCat(.5,.85)(<30,?6,{2,5}:O) + cv_at(.5,.85)(<30,?6,{2,5}:O) add( defaultscale:=.8; labeloffset:=.3aw; @@ -2403,11 +2379,11 @@ endfigm \end{mplibcode} %------------------------------------------------------------------------------ \begin{verbatim} -beginfigm("EN:add() 2") +beginfigm fsize:=(60mm,20mm); msize:=(1,0.85); %--------------------------------------- - MCat(0,0)(<30,Ph,3=dl,4:/NH2) + cv_at(0,0)(<30,Ph,3=dl,4:/NH2) %--------------------------------------- add( labeloffset:=.7aw; @@ -2419,7 +2395,7 @@ beginfigm("EN:add() 2") B3m..A3+B2up**1.5aw..{A3down}A3; ) %--------------------------------------- - MCat(1,0)(<30,?6,{1,5}=dl,4://NH2) + cv_at(1,0)(<30,?6,{1,5}=dl,4://NH2) %--------------------------------------- add( labeloffset:=.7aw; @@ -2434,11 +2410,11 @@ endfigm \end{verbatim} %------------------------------------------------------- \begin{mplibcode} -beginfigm("EN:add() 2") +beginfigm fsize:=(70mm,20mm); msize:=(1,0.85); %------------------------------------------- - MCat(0,0)(<30,Ph,3=dl,4:/NH2) + cv_at(0,0)(<30,Ph,3=dl,4:/NH2) %------------------------------------------- add(labeloffset:=.7aw; label.top(lonepair 90,A7); @@ -2446,7 +2422,7 @@ beginfigm("EN:add() 2") drawarrow B3m..A3+B2up**1.5aw..{A3down}A3; ) %------------------------------------------- - MCat(1,0)(<30,?6,{1,5}=dl,4://NH2) + cv_at(1,0)(<30,?6,{1,5}=dl,4://NH2) %------------------------------------------- add(labeloffset:=.7aw; label.top(plus,A7); @@ -2458,7 +2434,7 @@ endfigm \end{mplibcode} %----------------------------------------------------------------------------- \newpage -\subsection{Function ext()} +\subsection{Command ext()} \index{ext()}% \index{w0}% \index{h0}% @@ -2486,11 +2462,11 @@ h[m]: molecular height ratio_thickness_char: pen thickness / char width %---------------------------------------- -beginfigm() +beginfigm fsize:=(70mm,30mm;); blength:=0.065; %--------------------------------------- - MCat(0.1,0.5)( + cv_at(0.1,0.5)( <-210,60`1,60`1,60`1,{1,3}=dl, 1:/R1,4:/R2^-60 ) @@ -2498,12 +2474,12 @@ beginfigm() defaultscale:=0.6; label.bot("Diene",p0+(0.5w,0)); ) - MCat(0.4,0.5)( + cv_at(0.4,0.5)( <-30,-60`1,1=dl,1:/R3,2:/R4^60) add(defaultscale:=0.6; label.bot("Dienophile",p0+(.5w,0)); ) - MCat(0.9,0.5)( + cv_at(0.9,0.5)( <30,?6,6=dl,2:/R2,3:/R4,4:/R3,5:/R1 ) %--------------------------------------- @@ -2520,11 +2496,11 @@ endfigm \end{verbatim} %------------------------------------------------------------------------------ \begin{mplibcode} -beginfigm() +beginfigm fsize:=(70mm,30mm); blength:=0.065; %--------------------------------------- - MCat(0.1,0.5)( + cv_at(0.1,0.5)( <-210,60`1,60`1,60`1,{1,3}=dl, 1:/R1,4:/R2^-60 ) @@ -2532,12 +2508,12 @@ beginfigm() defaultscale:=0.6; label.bot("Diene",p0+(0.5w,0)); ) - MCat(0.4,0.5)( + cv_at(0.4,0.5)( <-30,-60`1,1=dl,1:/R3,2:/R4^60) add(defaultscale:=0.6; label.bot("Dienophile",p0+(.5w,0)); ) - MCat(0.9,0.5)( + cv_at(0.9,0.5)( <30,?6,6=dl,2:/R2,3:/R4,4:/R3,5:/R1 ) %--------------------------------------- @@ -2555,47 +2531,47 @@ endfigm %----------------------------------------------------------------------------- \subsubsection{Local ext() setting} \begin{verbatim} -beginfigm("EN:?3") - fsize:=(12mm,15mm); - MCat(0.5,1)(<30,?3) +beginfigm + EN:="?3"; cv_at(0.5,1)(<30,?3) endfigm -beginfigm("EN:?4") - fsize:=(12mm,15mm); - MCat(0.5,1)(?4) +beginfigm + EN:="?4"; cv_at(0.5,1)(?4) %------------------------------- - ext(label.top(inf_EN,(0.5w,0));) + ext(label.top(EN,(0.5w,0));) %------------------------------- endfigm -beginfigm("EN:?5") - fsize:=(12mm,15mm); - MCat(0.5,1)(?5) +beginfigm + EN:="?5"; cv_at(0.5,1)(?5) endfigm -beginfigm("EN:?5") - fsize:=(12mm,15mm); - MCat(0.5,1)(?6) +beginfigm + EN:="?6"; cv_at(0.5,1)(?6) endfigm \end{verbatim} %---------------------------------------------------- \quad \begin{mplibcode} -beginfigm("EN:?3") +beginfigm fsize:=(12mm,15mm); - MCat(0.5,1)(<30,?3) + EN:="?3"; + cv_at(0.5,1)(<30,?3) endfigm -beginfigm("EN:?4") +beginfigm fsize:=(12mm,15mm); - MCat(0.5,1)(?4) + EN:="?4"; + cv_at(0.5,1)(?4) %------------------------------- - ext(label.top(inf_EN,(0.5w,0));) + ext(label.top(EN,(0.5w,0));) %------------------------------- endfigm -beginfigm("EN:?5") +beginfigm fsize:=(12mm,15mm); - MCat(0.5,1)(?5) + EN:="?5"; + cv_at(0.5,1)(?5) endfigm -beginfigm("EN:?5") +beginfigm fsize:=(12mm,15mm); - MCat(0.5,1)(?6) + EN:="?6"; + cv_at(0.5,1)(?6) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -2604,105 +2580,117 @@ endfigm \begin{verbatim} ext_clear: reset global ext() -beginfigm("EN:?3") - fsize:=(12mm,15mm); - MCat(0.5,1)(<30,?3) +beginfigm + EN:="?3"; cv_at(0.5,1)(<30,?3) endfigm %------------------------------- -ext(label.top(inf_EN,(0.5w,0));) +ext(label.top(EN,(0.5w,0));) %------------------------------- -beginfigm("EN:?4") - fsize:=(12mm,15mm); - MCat(0.5,1)(?4) +beginfigm + EN:="?4"; cv_at(0.5,1)(?4) endfigm -beginfigm("EN:?5") - fsize:=(12mm,15mm); - MCat(0.5,1)(?5) +beginfigm + EN:="?5"; cv_at(0.5,1)(?5) endfigm %--------- ext_clear; %--------- -beginfigm("EN:?6") - fsize:=(12mm,15mm); - MCat(0.5,1)(?6) +beginfigm + EN:="?6"; cv_at(0.5,1)(?6) endfigm \end{verbatim} %------------------------------------- \quad \begin{mplibcode} -beginfigm("EN:?3") +beginfigm fsize:=(12mm,15mm); - MCat(0.5,1)(<30,?3) + EN:="?3"; + cv_at(0.5,1)(<30,?3) endfigm %------------------------------- -ext(label.top(inf_EN,(0.5w,0));) +ext(label.top(EN,(0.5w,0));) %------------------------------- -beginfigm("EN:?4") +beginfigm fsize:=(12mm,15mm); - MCat(0.5,1)(?4) + EN:="?4"; + cv_at(0.5,1)(?4) endfigm -beginfigm("EN:?5") +beginfigm + EN:="?5"; fsize:=(12mm,15mm); - MCat(0.5,1)(?5) + cv_at(0.5,1)(?5) endfigm %--------- ext_clear; %--------- -beginfigm("EN:?6") +beginfigm fsize:=(12mm,15mm); - MCat(0.5,1)(?6) + EN:="?6"; + cv_at(0.5,1)(?6) endfigm \end{mplibcode} %----------------------------------------------------------------------------- +\subsubsection{Command getm()} +\index{getm()}% +\begin{verbatim} +loadm(): load library data + +getm(number): get data when no=number + * number=numeric +getm("name"): get data when EN="name" + * "name"=string + +\end{verbatim} +%----------------------------------------------------------------------------- \newpage %----------------------------------------------------------------------------- \onecolumn -\section{MCF example} +\section{Example} %----------------------------------------------------------------------------- -\subsection{Luciferin} -\index{mc\_check()}% +\subsection{cv() example} +\paragraph{(Luciferin)} \begin{verbatim} -(use library file 'mcf_library') -beginfigm("f:mcf_library", - "t:EN","v:Luciferin") +beginfigm fsize:=(50mm,15mm); - if mc_check(mc)=0: MC(scantokens(mc)) fi + cv(<30,Ph,3=?5,@8,\,?5,{9,16}=dl,{9,14}:N,{7,11}:S,1:/OH,-2:*/COOH) endfigm \end{verbatim} %------------------------------------------- \begin{mplibcode} -beginfigm("t:EN","v:Luciferin") +loadm("EN<>*"); +beginfigm fsize:=(50mm,15mm); - if mc_check(mc)=0: MC(scantokens(mc)) fi + cv(<30,Ph,3=?5,@8,\,?5,{9,16}=dl,{9,14}:N,{7,11}:S,1:/OH,-2:*/COOH) endfigm \end{mplibcode} %----------------------------------------------------------------------------- -\subsection{Colchicine} +\subsection{readm() example} +%----------------------------------------------------------------------------- +\paragraph{(Colchicine)} \begin{verbatim} -beginfigm("EN:Colchicine","MW:385.41", - %------------------------------------- - ": <30,Ph,{1,2,6}:/O!,{-4,-5}=?7, ", - ": {-1,-4,-6}=dl,-2://O,-3:/O!, ", - ": @9,\,NH,!,//O,! ") - %------------------------------------- +beginfigm + readm( + "<30,Ph,{1,2,6}:/O!,{-4,-5}=?7, ", + " {-1,-4,-6}=dl,-2://O,-3:/O!, ", + " @9,\,NH,!,//O,! ") fsize:=(50mm,20mm); - if mc_check(mc)=0: MC(scantokens(mc)) fi + putm; endfigm \end{verbatim} %--------------------------------------- +% Colchicine MW:385.41 \begin{mplibcode} -beginfigm("EN:Colchicine","MW:385.41", - %------------------------------------- - ": <30,Ph,{1,2,6}:/O!,{-4,-5}=?7, ", - ": {-1,-4,-6}=dl,-2://O,-3:/O!, ", - ": @9,\,NH,!,//O,! ") - %------------------------------------- +beginfigm + readm( + "<30,Ph,{1,2,6}:/O!,{-4,-5}=?7, ", + " {-1,-4,-6}=dl,-2://O,-3:/O!, ", + " @9,\,NH,!,//O,! ") fsize:=(50mm,20mm); - if mc_check(mc)=0: MC(scantokens(mc)) fi + putm; endfigm \end{mplibcode} %----------------------------------------------------------------------------- -\subsection{Maltose} +\paragraph{(Maltose)} \index{arc\_lb} \index{arc\_br} \begin{verbatim} @@ -2710,122 +2698,138 @@ endfigm arc_lb : arc left > bottom arc_br : arc bottom right -beginfigm("EN:Maltose","MW:342.3", - %------------------------------------------------------- - ": #1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, ", - ": #.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH, ", - ": @4,$-50~arc_lb`1,O,$50~arc_br`1,<$0, ", - ": |,#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, ", - ": #.5,{2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH ") - %------------------------------------------------------- +beginfigm + %"EN:Maltose","MW:342.3", + readm( + %---------------------------------------------------- + "#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, ", + "#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH, ", + "@4,$-50~arc_lb`1,O,$50~arc_br`1,<$0, ", + "|,#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, ", + "#.5,{2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH ") + %---------------------------------------------------- fsize:=(50mm,20mm); - if mc_check(mc)=0: MC(scantokens(mc)) fi + putm; endfigm \end{verbatim} %------------------------------------------------- \begin{mplibcode} -beginfigm("EN:Maltose","MW:342.3", +beginfigm + %"EN:Maltose","MW:342.3", + readm( %------------------------------------------------------- - ": #1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, ", - ": #.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH, ", - ": @4,$-50~arc_lb`1,O,$50~arc_br`1,<$0, ", - ": |,#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, ", - ": #.5,{2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH ") + "#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, ", + "#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH, ", + "@4,$-50~arc_lb`1,O,$50~arc_br`1,<$0, ", + "|,#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, ", + "#.5,{2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH ") %------------------------------------------------------- fsize:=(50mm,20mm); - if mc_check(mc)=0: MC(scantokens(mc)) fi + putm; endfigm \end{mplibcode} %----------------------------------------------------------------------------- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \newpage -\subsection{Erythromycin} +\paragraph{(Erythromycin)} \noindent% %---------------------------------------------------------------------------- +%%%% EN:Erythromycin MW:733.93 \begin{verbatim} -beginfigm("EN:Erythromycin","MW:733.93") +beginfigm fsize:=(120mm,30mm); - MC(<30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1, - 14:O,13:/*Et,{1,9}://O, - {2',4,6^-35,8,10',12^35}:/*_, - {6^35,11,12^-35}:*/OH, - @$3,\*,O,30~zb,|,?6`.7,6:O,#.5,{5~wf,3^35}:/_,4:/*OH,3^-35:/*O!,##, - @$5,\*^30`1.7,O,!~zb,|,?6`.7,6:O,#.5,5:/*_,2:*/OH,3:/*N?! - ) + readm( + %----------------------------------------------------------------------- + "<30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1, ", + " 14:O,13:/*Et,{1,9}://O, ", + " {2',4,6^-35,8,10',12^35}:/*_, ", + " {6^35,11,12^-35}:*/OH, ", + " @$3,\*,O,30~zb,|,?6`.7,6:O,#.5,{5~wf,3^35}:/_,4:/*OH,3^-35:/*O!,##, ", + " @$5,\*^30`1.7,O,!~zb,|,?6`.7,6:O,#.5,5:/*_,2:*/OH,3:/*N?! ") + %----------------------------------------------------------------------- + putm; ext(defaultscale:=0.8; - label.lrt("fm: "&cal_FM,(0,h-5mm)); - label.lrt("mw: "&cal_MW,(0,h-9mm)); - label.lrt("MW: "&inf_MW,(0,h-13mm)); + label.lrt("fm: "&fm,(0,h-5mm)); + label.lrt("mw: "&mw,(0,h-9mm)); + label.lrt("MW: "&MW,(0,h-13mm)); ) endfigm; \end{verbatim} %---------------------------------------------------------------------------- +%%%% EN:Erythromycin MW:733.93 \begin{mplibcode} -beginfigm("EN:Erythromycin","MW:733.93") +beginfigm fsize:=(120mm,30mm); - MC(<30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1, - 14:O,13:/*Et,{1,9}://O, - {2',4,6^-35,8,10',12^35}:/*_, - {6^35,11,12^-35}:*/OH, - @$3,\*,O,30~zb,|,?6`.7,6:O,#.5,{5~wf,3^35}:/_,4:/*OH,3^-35:/*O!,##, - @$5,\*^30`1.7,O,!~zb,|,?6`.7,6:O,#.5,5:/*_,2:*/OH,3:/*N?!) + readm( + %----------------------------------------------------------------------- + "<30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1, ", + " 14:O,13:/*Et,{1,9}://O, ", + " {2',4,6^-35,8,10',12^35}:/*_, ", + " {6^35,11,12^-35}:*/OH, ", + " @$3,\*,O,30~zb,|,?6`.7,6:O,#.5,{5~wf,3^35}:/_,4:/*OH,3^-35:/*O!,##, ", + " @$5,\*^30`1.7,O,!~zb,|,?6`.7,6:O,#.5,5:/*_,2:*/OH,3:/*N?! ") + %----------------------------------------------------------------------- + putm; ext(defaultscale:=0.8; - label.lrt("fm: "&cal_FM,(0,h-5mm)); - label.lrt("mw: "&cal_MW,(0,h-9mm)); - label.lrt("MW: "&inf_MW,(0,h-13mm));) + label.lrt("fm: "&fm,(0,h-5mm)); + label.lrt("mw: "&mw,(0,h-9mm)); + label.lrt("MW: "&MW,(0,h-13mm));) endfigm; \end{mplibcode} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\subsection{Paclitaxel} +\paragraph{(Paclitaxel)} \noindent% \begin{verbatim} -beginfigm("EN:Paclitaxel","MW:853.918", - %--------------------------------------------------------------------- - ": ?6,5=dl,@3,#1,36,45,45,45,45,##,&5,-4=?6,-4=?4,-1=wb,-3=wf,-1:O, ", - ": 4:??,6:/_,{3^-60,15}:*/OH,8:/*H^-60,9:*/_^60,10://O, ", - ": @1,\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph, ", - ": @7,\*,O,-45,//O,60,Ph,11:*/OCO!>rl,12:/*OCO!^-15>lr ") - %--------------------------------------------------------------------- +beginfigm + % "EN:Paclitaxel","MW:853.918", + readm( + %------------------------------------------------------------------ + "?6,5=dl,@3,#1,36,45,45,45,45,##,&5,-4=?6,-4=?4,-1=wb,-3=wf,-1:O, ", + " 4:??,6:/_,{3^-60,15}:*/OH,8:/*H^-60,9:*/_^60,10://O, ", + " @1,\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph, ", + " @7,\*,O,-45,//O,60,Ph,11:*/OCO!>rl,12:/*OCO!^-15>lr ") + %------------------------------------------------------------------ fsize:=(140mm,30mm); - if mc_check(mc)=0: - MCat(0,0.5)(scantokens(mc)) + if checkm(mc)=0: + cv_at(0,0.5)(scantokens(mc)) sw_numbering:=Atom; - MCat(0.6,0.5)(scantokens(mc)) + cv_at(0.6,0.5)(scantokens(mc)) sw_numbering:=Bond; - MCat(1,0.5)(scantokens(mc)) + cv_at(1,0.5)(scantokens(mc)) fi endfigm \end{verbatim} %---------------------------------------------------------------------------- \begin{mplibcode} -beginfigm("EN:Paclitaxel","MW:853.918", - %--------------------------------------------------------------------- - ": ?6,5=dl,@3,#1,36,45,45,45,45,##,&5,-4=?6,-4=?4,-1=wb,-3=wf,-1:O, ", - ": 4:??,6:/_,{3^-60,15}:*/OH,8:/*H^-60,9:*/_^60,10://O, ", - ": @1,\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph, ", - ": @7,\*,O,-45,//O,60,Ph,11:*/OCO!>rl,12:/*OCO!^-15>lr ") - %--------------------------------------------------------------------- +beginfigm + % "EN:Paclitaxel","MW:853.918", + readm( + %------------------------------------------------------------------- + "?6,5=dl,@3,#1,36,45,45,45,45,##,&5,-4=?6,-4=?4,-1=wb,-3=wf,-1:O, ", + " 4:??,6:/_,{3^-60,15}:*/OH,8:/*H^-60,9:*/_^60,10://O, ", + " @1,\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph, ", + " @7,\*,O,-45,//O,60,Ph,11:*/OCO!>rl,12:/*OCO!^-15>lr ") + %------------------------------------------------------------------- fsize:=(160mm,40mm); - if mc_check(mc)=0: MCat(0,0.5)(scantokens(mc)) - sw_numbering:=Atom; MCat(0.5,0.5)(scantokens(mc)) - sw_numbering:=Bond; MCat(1,0.5)(scantokens(mc)) + if checkm(mc)=0: cv_at(0, 0.5)(scantokens(mc)) + sw_numbering:=Atom; cv_at(0.5,0.5)(scantokens(mc)) + sw_numbering:=Bond; cv_at(1, 0.5)(scantokens(mc)) fi endfigm \end{mplibcode} %---------------------------------------------------------------------------- \newpage -\subsection{Chlorophyll a} +\subsection{getm() example} +\paragraph{(Chlorophyll a)} \noindent% \begin{verbatim} -beginfigm("f:mcf_library.mcf","t:EN","v:Chlorophyll a","NO:-", - "= sw_output:=Fig+Calc+Mcode;", - "= fsize:=(100mm,30mm);") - if op_row>=1: scantokens(op) fi - if mc_check(mc)=0: - MC(scantokens(mc)) - VerbatimTeX("\gdef\EN{"&inf_EN&"}\gdef\MW{"&inf_MW&"}"); - VerbatimTeX("\gdef\mw{"&cal_MW&"}\gdef\fm{"&cal_FM&"}"); - fi +beginfigm + getm("Chlorophyll a"); + sw_output:=Fig+Calc+Mcode; + fsize:=(100mm,30mm); + cv(scantokens(mc)) + VerbatimTeX("\gdef\EN{"&EN&"}\gdef\MW{"&MW&"}"); + VerbatimTeX("\gdef\mw{"&mw&"}\gdef\fm{"&fm&"}"); endfigm \end{mplibcode} \verbatiminput{temp-mc.aux} %%%% input temp-mc.aux %%%% @@ -2833,30 +2837,30 @@ endfigm \end{verbatim} %------------------------------------------------------------------------------------ \begin{mplibcode} -beginfigm("f:mcf_library.mcf","t:EN","v:Chlorophyll a","NO:-", - "= sw_output:=Fig+Calc+Mcode;", - "= fsize:=(100mm,30mm);") - if op_row>=1: scantokens(op) fi - if mc_check(mc)=0: - MC(scantokens(mc)) - VerbatimTeX("\gdef\EN{"&inf_EN&"}\gdef\MW{"&inf_MW&"}"); - VerbatimTeX("\gdef\mw{"&cal_MW&"}\gdef\fm{"&cal_FM&"}"); - fi +beginfigm + getm("Chlorophyll a"); + sw_output:=Fig+Calc+Mcode; + fsize:=(100mm,30mm); + cv(scantokens(mc)) + VerbatimTeX("\gdef\EN{"&EN&"}\gdef\MW{"&MW&"}"); + VerbatimTeX("\gdef\mw{"&mw&"}\gdef\fm{"&fm&"}"); endfigm \end{mplibcode} \verbatiminput{temp-mc.aux} %%%% input temp-mc.aux %%%% {\tt ** EN:\EN \quad mw:\MW \quad MW:\mw \quad fm:\fm}% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\subsection{Dinophysistoxin-1} +\paragraph{(Dinophysistoxin-1)} \noindent% \begin{verbatim} -beginfigm("t:EN","v:Okadaic acid","EN:Dinophysistoxin-1", - "MW:819",":,38:*/_,65=red") %%%% add methyl group (color red) %%%% +beginfigm + getm("Okadaic acid"); + readm(",38:*/_,65=red") %%%% add methyl group (color red) %%%% sw_output:=Fig+Calc+Mcode; %%%% output temp-mc.aux %%%% + EN:="Dinophysistoxin-1"; MW:="819"; fsize:=(120mm,20mm); - if mc_check(mc)=0: MC(scantokens(mc)) - VerbatimTeX("\gdef\EN{"&inf_EN&"}\gdef\MW{"&inf_MW&"}"); - VerbatimTeX("\gdef\mw{"&cal_MW&"}\gdef\fm{"&cal_FM&"}"); + if checkm(mc)=0: cv(scantokens(mc)) + VerbatimTeX("\gdef\EN{"&EN&"}\gdef\MW{"&MW&"}"); + VerbatimTeX("\gdef\mw{"&mw&"}\gdef\fm{"&fm&"}"); fi endfigm; \end{mplibcode} @@ -2865,13 +2869,15 @@ endfigm; \end{verbatim} %---------------------------------------------------------------------------- \begin{mplibcode} -beginfigm("t:EN","v:Okadaic acid","EN:Dinophysistoxin-1", - "MW:819",":,38:*/_,65=red") %%%% add methyl group (color red) %%%% +beginfigm + getm("Okadaic acid"); + readm(",38:*/_,65=red") %%%% add methyl group (color red) %%%% sw_output:=Fig+Calc+Mcode; %%%% output temp-mc.aux %%%% + EN:="Dinophysistoxin-1"; MW:="819"; fsize:=(120mm,20mm); - if mc_check(mc)=0: MC(scantokens(mc)) - VerbatimTeX("\gdef\EN{"&inf_EN&"}\gdef\MW{"&inf_MW&"}"); - VerbatimTeX("\gdef\mw{"&cal_MW&"}\gdef\fm{"&cal_FM&"}"); + if checkm(mc)=0: cv(scantokens(mc)) + VerbatimTeX("\gdef\EN{"&EN&"}\gdef\MW{"&MW&"}"); + VerbatimTeX("\gdef\mw{"&mw&"}\gdef\fm{"&fm&"}"); fi endfigm; \end{mplibcode} @@ -2880,20 +2886,21 @@ endfigm; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \newpage %---------------------------------------------------------------------------- -\subsection{Maitotoxin} +\paragraph{(Maitotoxin)} \noindent% %-------------------------------------------------------------------------------- \begin{verbatim} %-------------------------------------------------------------------------------- \begin{mplibcode} - beginfigm("t:EN","v:Maitotoxin") + beginfigm + getm("Maitotoxin"); sw_output:=Fig+Calc+Mcode; %%%% output temp-mc.aux %%%% fsize:=(150mm,80mm); fmargin:=(3mm,3mm); sw_frame:=Outside; - if mc_check(mc)=0: MC(scantokens(mc)) - VerbatimTeX("\gdef\EN{"&inf_EN&"}\gdef\MW{"&inf_MW&"}"); - VerbatimTeX("\gdef\mw{"&cal_MW&"}\gdef\fm{"&cal_FM&"}"); + if checkm(mc)=0: cv(scantokens(mc)) + VerbatimTeX("\gdef\EN{"&EN&"}\gdef\MW{"&MW&"}"); + VerbatimTeX("\gdef\mw{"&mw&"}\gdef\fm{"&fm&"}"); fi endfigm \end{mplibcode} @@ -2903,12 +2910,13 @@ endfigm; \end{verbatim} %-------------------------------------------------------------------------------- \begin{mplibcode} - beginfigm("t:EN","v:Maitotoxin") + beginfigm + getm("Maitotoxin"); sw_output:=Fig+Calc+Mcode; fsize:=(150mm,80mm); fmargin:=(3mm,3mm); sw_frame:=Outside; %% mc_length:=40; - if mc_check(mc)=0: MC(scantokens(mc)) - VerbatimTeX("\gdef\EN{"&inf_EN&"}\gdef\MW{"&inf_MW&"}"); - VerbatimTeX("\gdef\mw{"&cal_MW&"}\gdef\fm{"&cal_FM&"}"); + if checkm(mc)=0: cv(scantokens(mc)) + VerbatimTeX("\gdef\EN{"&EN&"}\gdef\MW{"&MW&"}"); + VerbatimTeX("\gdef\mw{"&mw&"}\gdef\fm{"&fm&"}"); fi endfigm \end{mplibcode} @@ -2917,34 +2925,37 @@ endfigm; %-------------------------------------------------------------------------------- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \newpage -\subsection{TCA cycle} +\subsection{cv\_at() example} \noindent% +(TCA cycle)\\ \begin{mplibcode} -beginfigm("EN:TCA cycle") +beginfigm fsize:=(160mm,75mm); max_blength:=5mm; %-------------------------------------------------------------------------------- COOH:='(//O,!,OH); HOCO:='(OH,!,//O,); -MCat(0.33, 1)(<30,HOCO,!,//O,!2,COOH) % Oxaloacetate -MCat(0.66, 1)(<30,HOCO,!4,COOH,@-4`1,\,COOH,4:/OH^-165) % Citrate -MCat(1, 1)(<30,HOCO,!2,!~dr,!,COOH,@-4`1,\,COOH) % cis-Aconitate -MCat(1, 0.58)(<30,HOCO,!4,COOH,@-4,\`1,COOH,5:/OH) % Isocitrate -MCat(1, 0.05)(<30,HOCO,!3,//O,!,COOH,@-4,\`1,COOH) % Oxalosuccinate -MCat(0.66,0.05)(<30,HOCO,!3,//O,!,COOH) % alfa-Ketoglutarate -MCat(0.33,0.05)(<30,HOCO,!3,//O,!,"{S-CoA}") % Succinyl-CoA -MCat(0, 0.05)(<30,HOCO,!3,COOH) % Succinate -MCat(0, 0.55)(<30,HOCO,!,!~dr,!,COOH) % Fumarate -MCat(0, 1)(<30,HOCO,!3,COOH,3:/OH) % L-Malate +cv_at(0.33, 1)(<30,HOCO,!,//O,!2,COOH) % Oxaloacetate +cv_at(0.66, 1)(<30,HOCO,!4,COOH,@-4`1,\,COOH,4:/OH^-165) % Citrate +cv_at(1, 1)(<30,HOCO,!2,!~dr,!,COOH,@-4`1,\,COOH) % cis-Aconitate +cv_at(1, 0.58)(<30,HOCO,!4,COOH,@-4,\`1,COOH,5:/OH) % Isocitrate +cv_at(1, 0.05)(<30,HOCO,!3,//O,!,COOH,@-4,\`1,COOH) % Oxalosuccinate +cv_at(0.66,0.05)(<30,HOCO,!3,//O,!,COOH) % alfa-Ketoglutarate +cv_at(0.33,0.05)(<30,HOCO,!3,//O,!,"{S-CoA}") % Succinyl-CoA +cv_at(0, 0.05)(<30,HOCO,!3,COOH) % Succinate +cv_at(0, 0.55)(<30,HOCO,!,!~dr,!,COOH) % Fumarate +cv_at(0, 1)(<30,HOCO,!3,COOH,3:/OH) % L-Malate %-------------------------------------------------------------------------------- ext( -defaultfont:="uhvr8r"; -defaultscale:=0.75; +defaultfont:="uhvr8r"; defaultscale:=0.75; ext_setup; def sel_dir(expr rot)= save tx; nA:=rot; if nA>=360: nA:=nA-360; fi - if (nA<30)or(nA>330): def tx=top enddef; elseif (nA>=30)and(nA<=150): def tx=lft enddef; - elseif (nA>150)and(nA<210): def tx=bot enddef; elseif (nA>=210)and(nA<=330): def tx=rt enddef; fi + if (nA<30)or(nA>330): def tx=top enddef; + elseif (nA>=30)and(nA<=150): def tx=lft enddef; + elseif (nA>150)and(nA<210): def tx=bot enddef; + elseif (nA>=210)and(nA<=330): def tx=rt enddef; + fi enddef; def reaction_arrow(expr a)(expr r)(expr p)(expr sa,la)(expr sb,lb)(expr sc,lc)(expr sd,ld)= drawarrow ((0,0)..(a,0)) rotated r shifted p; @@ -2986,23 +2997,22 @@ endfigm \end{mplibcode} %------------------------------------------------------------------------ \begin{verbatim} -beginfigmy"EN:TCA cycle") +beginfigm fsize:=(160mm,75mm); max_blength:=5mm; COOH:='(//O,!,OH); HOCO:='(OH,!,//O,); -MCat(0.33, 1)(<30,HOCO,!,//O,!2,COOH) % Oxaloacetate -MCat(0.66, 1)(<30,HOCO,!4,COOH,@-4`1,\,COOH,4:/OH^-165) % Citrate -MCat(1, 1)(<30,HOCO,!2,!~dr,!,COOH,@-4`1,\,COOH) % cis-Aconitate -MCat(1, 0.58)(<30,HOCO,!4,COOH,@-4,\`1,COOH,5:/OH) % Isocitrate -MCat(1, 0.05)(<30,HOCO,!3,//O,!,COOH,@-4,\`1,COOH) % Oxalosuccinate -MCat(0.66,0.05)(<30,HOCO,!3,//O,!,COOH) % alfa-Ketoglutarate -MCat(0.33,0.05)(<30,HOCO,!3,//O,!,"{S-CoA}") % Succinyl-CoA -MCat(0, 0.05)(<30,HOCO,!3,COOH) % Succinate -MCat(0, 0.55)(<30,HOCO,!,!~dr,!,COOH) % Fumarate -MCat(0, 1)(<30,HOCO,!3,COOH,3:/OH) % L-Malate +cv_at(0.33, 1)(<30,HOCO,!,//O,!2,COOH) % Oxaloacetate +cv_at(0.66, 1)(<30,HOCO,!4,COOH,@-4`1,\,COOH,4:/OH^-165) % Citrate +cv_at(1, 1)(<30,HOCO,!2,!~dr,!,COOH,@-4`1,\,COOH) % cis-Aconitate +cv_at(1, 0.58)(<30,HOCO,!4,COOH,@-4,\`1,COOH,5:/OH) % Isocitrate +cv_at(1, 0.05)(<30,HOCO,!3,//O,!,COOH,@-4,\`1,COOH) % Oxalosuccinate +cv_at(0.66,0.05)(<30,HOCO,!3,//O,!,COOH) % alfa-Ketoglutarate +cv_at(0.33,0.05)(<30,HOCO,!3,//O,!,"{S-CoA}") % Succinyl-CoA +cv_at(0, 0.05)(<30,HOCO,!3,COOH) % Succinate +cv_at(0, 0.55)(<30,HOCO,!,!~dr,!,COOH) % Fumarate +cv_at(0, 1)(<30,HOCO,!3,COOH,3:/OH) % L-Malate ext( -defaultfont:="uhvr8r"; -defaultscale:=0.75; +defaultfont:="uhvr8r"; defaultscale:=0.75; ext_setup; save dx; pair dx; dx:=(12mm,0); label.bot("Oxaloacetate",p1+dx); label.bot("Citrate",p2+dx); @@ -3027,69 +3037,70 @@ label("TCA-cycle",(0.5w,0.5h)); ) endfigm \end{verbatim} -%------------------------------------------------------------------------ +%------------------------------------------------------------------------------ \section{Example to use mcf2graph} \subsection{MetaPost souce file} \index{mcf2graph.mp}% \index{sw\_output}% -\index{tag}% -\index{var}% +\index{loadm()}% +\index{cv()}% +\index{plus}% +\index{getm()}% +\index{putm}% +\index{unitcount}% \begin{verbatim} -%------------------------------------------------------------------------- +%------------------------------------------------------------------------------ input mcf2graph; > input main macro -%------------------------------------------------------------------------- -sw_output:=Info; % aux(information) file output on > global setting +%------------------------------------------------------------------------------ +sw_output:=Info; % aux(information) file output on > global setting %%%% sw_output:=Report; > report output -%%%% sw_output:=MOL2k; > MOL file output +%%%% sw_output:=MOL2000; > MOL file output fsize:=(60mm,40mm); % (figure width,figure height) > -tag1:="J"; > jobname -tag2:="C"; > char No -tag3:="mw"; % calculated molecular weight > -tag4:="fm"; % calculated molecular formula > outputformat:="png"; hppp:=vppp:=0.1; > PNG output outputtemplate:="c%3c-%{EN_}.png"; > -%------------------------------------------------------------------------- -beginfigm("EN:Ampicillin","MW:349.405") > information - MC(<45,?4,-3=?5,2:N,7:S, > immediately compile +%------------------------------------------------------------------------------ +beginfigm + % EN:Ampicillin MW:349.405 + cv(<45,?4,-3=?5,2:N,7:S, > immediately compile 3^45:/*H,1://O^15,5:/*COOH^-18,6:??, > @4,*\^15,NH,!,//O,!,/*NH2,!,Ph) > endfigm > -%------------------------------------------------------------------------ -beginfigm("EN:Cholesterol","MW:386.65", >information - %---------------------------------------- > +%------------------------------------------------------------------------------ +beginfigm + % EN:Cholesterol MW:386.65 + readm( > read Mcode ": <30,?6,{-4,-2}=?6,-4=?5,7=dl, ", > mc1 ": 10:/*H^180,11:/*H^-60,17:/*H^-54, ", > mc2 ": {4,12}:*/_^60, ", > mc3 ": @-1,18,/*_,-60,!3,?! ") > mc4 - %---------------------------------------- > - if mc_check(mc)=0: MC(scantokens(mc)) fi > mc=mc1 - mc4 + putm; > put figure endfigm > %------------------------------------------------------------------------------ -beginfigm("f:mcf_library.mcf","t:EN","v:Adenine") > from mcf_library.mcf - if mc_check(mc)=0: MC(scantokens(mc)) fi > select EN="Adenine" +loadm("EN<>*); > load all unit +beginfigm + getm("Adenine"); > get EN=Adenine + putm; > ** put figure endfigm > %------------------------------------------------------------------------------ -beginfigm("t:EN","v:Guanine") > select EN="Guanine" - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm -%------------------------------------------------------------------------------ -beginfigm("t:EN","v:Cytosine") > select EN="Cytosine" - if mc_check(mc)=0: MC(scantokens(mc)) fi > -endfigm > -%------------------------------------------------------------------------------ -beginfigm("t:n","v+:4") > v+:4 = select No.4 - if mc_check(mc)=0: MC(scantokens(mc)) fi > keep file open +beginfigm + getm(4); > select No.4 + putm; > put figure endfigm > %------------------------------------------------------------------------------ -forever: -%%%%%%%%%% beginfigm("f:mcf_library","v+:*") > select all - beginfigm("f:mcf_library","t:EXA","v+:1") > 'v+:1'= select EXA=1 - if f_EOF=0: if mc_check(mc)=0: MC(scantokens(mc)) fi fi > keep file open - endfigm > - exitif f_EOF=1; > exit if file end +for i=1 upto unitcount: > unit count + beginfigm + getm(i); > select No.i + putm; > put figure + endfigm endfor %------------------------------------------------------------------------------ bye + +** putm: + if op_row>=1: scantokens(op) fi + if mc_row>=1: if checkm(mc)=0: cv(scantokens(mc)) fi fi + if ad_row>=1: add(scantokens(ad)) fi + if ex_row>=1: ext(scantokens(ex)) fi \end{verbatim} %------------------------------------------------------------------------ \noindent% @@ -3097,7 +3108,7 @@ bye \subsection{Molecular library file} \begin{verbatim} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% molecular library file mcf_library.mcf by Akira Yamaji 2022.10.10 +% molecular library file main_lib.mcf by Akira Yamaji 2022.10.10 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % tag1:var1;tag2:var2;tag3:var3 ..... % first character of line "%" comment out @@ -3106,16 +3117,16 @@ bye % first character of line "=" start parameter setting % first character of line "*" start ext(...) % first character of line "+" start add(...) -% Cat = Category,EN = Name,MW = Molecular weight +% CAT = Category,EN = Name,MW = Molecular weight %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -Cat:Category;EN:Example;MW:100.00;EXA:% +CAT:-;EN:-;MW:0;EXA:- = sw_frame:=Atom; : <30,?6,3=?5,{1,3,5,9}=dl,{2,6,9}:N,5:/NH2,7:NH * defaultscale:=.5; - label.bot(decimal(fig_num)&":"&inf_EN,(.5w,0)); + label.bot(decimal(fig_num)&":"&EN,(.5w,0)); + defaultscale:=.3; label.bot("A2",A2) withcolor red; @@ -3123,32 +3134,32 @@ Cat:Category;EN:Example;MW:100.00;EXA:% label.top("A9",A9) withcolor red; ; %============================================================================== -Cat:biological;EN:Adenine;MW:135.13;EXA:1 +CAT:biological;EN:Adenine;MW:135.13;EXA:1 : <30,?6,3=?5,{1,3,5,9}=dl,{2,6,9}:N,5:/NH2,7:NH ; %------------------------------------------------------------------------------ -Cat:biological;EN:Guanine;MW:151.13;EXA:1 +CAT:biological;EN:Guanine;MW:151.13;EXA:1 : <30,?6,3=?5,{1,3,9}=dl,{2,9}:N,{6,7}:NH,5://O,1:/NH2 ; %------------------------------------------------------------------------------ -Cat:biological;EN:Cytosine;MW:111.10;EXA:1 +CAT:biological;EN:Cytosine;MW:111.10;EXA:1 : <30,?6,{4,6}=dl,4:N,3://O,2:NH,5:/NH2 ; %------------------------------------------------------------------------------ -Cat:biological;EN:Thymine;MW:126.11;EXA:1 +CAT:biological;EN:Thymine;MW:126.11;EXA:1 : <30,?6,3=dl,{2,6}:NH,{1,5}://O,4:/_ ; %------------------------------------------------------------------------------ -Cat:biological;EN:Uracil;MW:112.09;EXA:1 +CAT:biological;EN:Uracil;MW:112.09;EXA:1 : <30,?6,6=dl,{3,5}://O,{2,4}:NH ; %== Amino acid ================================================================ -Cat:biological;EN:Glycine;MW:75.07;EXA:- +CAT:biological;EN:Glycine;MW:75.07;EXA:- : <30,NH2,!2,COOH ; @@ -3157,143 +3168,69 @@ Cat:biological;EN:Glycine;MW:75.07;EXA:- %------------------------------------------------------------------------------ \noindent% \newpage -\subsection{Function mc\_query()} -\index{mc\_query()}% +\subsection{Command loadm()} +\index{sw\_comment}% \paragraph{(Example)} \begin{verbatim} -%-------------------------------------------------------------- -% mc_query() -% -% "f:filename" : input file name (default "mcf_library.mcf") -% "o:filename" : output file name (default "temp.mcf") -% -% "a:sort-key" : sort by sort-key ascending -% "d:sort-key" : sort by sort-key descending -% -% operator : = , <> , <= , >= , < , > -% -% filter 1 : Cat=biological -% filter 2 : MW>=285 -% filter 3 : MW<=295 -% -%-------------------------------------------------------------- -mc_query("Cat=biological","MW>=285","MW<=290","a:EN"); -%-------------------------------------------------------------- +loadm("CAT=biological","MW>=285","MW<=288","a:EN"); \end{verbatim} %--------------------------------------------------------------- \paragraph{(output)} \begin{verbatim} -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Input : mcf_library.mcf [506] -% Output : temp.mcf [5] -% Filter(1): Cat =biological -% Filter(2): MW >= 285 -% Filter(3): MW <= 290 -% Sort key : EN (ascending) -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -Cat:biological;EN:Atoropin;MW:289.375;EXA:1 -: -<30,O,!,//O,!2,Ph,@$1,\~zb^-60,|,?7`1.1,@6,*\^190`1.25,N!,&3~wb,$3:/!OH~wv -; -Cat:biological;EN:Luteolin;MW:286.24;EXA:- -: -<30,Ph,3=?6,9=dl,10:O,7://O,@9,\,Ph,{2,6,14,15}:/OH -; -Cat:biological;EN:Lycorine;MW:287.315;EXA:1 -: -<30,Ph,{-4,-2}=?6,{6,(9,12)}=?5,13=dl,8:N,{15,17}:O, - {9'^180,10^60}:*/H,{13,14'}:*/OH -; -Cat:biological;EN:Morphine;MW:285.343;EXA:1 -: -<30,Ph,{2,-4}=?6,(1,12)=?5[2],-1:O,-1=zb, - @7,60~wf`0.75,70~si_`1.3,45,N!,&9~wb,15=dl,6:/OH,8^180:*/H,12:/*OH -; -Cat:biological;EN:Piperine;MW:285.343;EXA:1 -: -<30,Ph,-1=?5,{-1,-3}:O,@4,\,!!,!,!!,!,//O,!,?6,-6:N -; +* jobname=mcf_exa_soc +* numbersystem=double +* output report file +* file name=mcf_exa_soc-report.txt) +* mcf_template 2023.05.07 +* Input : main_lib.mcf [525] +* Output : unitcount [4] +* Filter(1): CAT =biological +* Filter(2): MW >= 285 +* Filter(3): MW <= 288 +* Sort key : EN (ascending) +[1]:Luteolin +[2]:Lycorine +[3]:Morphine +[4]:Piperine ) + +row[1][1]="CAT:biological;EN:Luteolin;MW:286.24;EXA:-" +row[1][2]=":" +row[1][3]="<30,Ph,3=?6,9=dl,10:O,7://O,@9,\,Ph,{2,6,14,15}:/OH" +row[1][4]=";" +row[2][1]="CAT:biological;EN:Lycorine;MW:287.315;EXA:1" +row[2][2]=":" +row[2][3]="<30,Ph,{-4,-2}=?6,{6,9--12}=?5,13=dl,8:N,{15,17}:O," +row[2][4]="{9'^180,10^60}:*/H,{13,14'}:*/OH" +row[2][5]=";" +row[3][1]="CAT:biological;EN:Morphine;MW:285.343;EXA:1" +row[3][2]=":" +row[3][3]="<30,Ph,{2,-4}=?6,1---12=?5,-1:O,-1=zb," +row[3][4]="@7,60~wf`0.75,70~si_`1.3,45,N!,&9~wb,15=dl,6:/OH,8^180:*/H,12:/*OH" +row[3][5]=";" +row[4][1]CAT:biological;EN:Piperine;MW:285.343;EXA:1 +row[4][2]: +row[4][3]<30,Ph,-1=?5,{-1,-3}:O,@4,\,!!,!,!!,!,//O,!,?6,-6:N +row[4][4]; \end{verbatim} %------------------------------------------------------------------------------ -\noindent% -\newpage -\subsection{Information aux file output} -\paragraph{(Option parameter setting)} -\index{J}% -\index{C}% -\index{NO}% -\index{MW}% -\index{MI}% -\index{EN}% -\index{JN}% -\index{FM}% -\index{USE}% -\index{mw}% -\index{fm}% -\index{mi}% -\index{w}% -\index{h}% -\index{Info}% -\index{Table}% -\index{Temp}% -\begin{verbatim} - sw_output:=Info; %% tag1:var1;tag2:var2 - sw_output:=Info+Table; %% tag1;tag2 var1;var2 -\end{verbatim} -\paragraph{(Command line)} -\begin{verbatim} - >mpost -s ahlength=1 FILENAME (sw_output=Info) - >mpost -s ahlength=2 FILENAME (sw_output=Info+Table) -\end{verbatim} -\paragraph{(Sourse)} +\paragraph{(sw\_comment)} \begin{verbatim} -beginfigm("EN:Ampicillin") .... endfigm -beginfigm("EN:Cholesterol") .... endfigm -beginfigm("EN:Limonin") .... endfigm -beginfigm("EN:beta-Carotene") .... endfigm -\end{verbatim} -\paragraph{(Setting)} -\begin{verbatim} -tag1:="J"; tag2:="C"; tag3:="mw"; tag4:="fm"; tag5:="EN"; -\end{verbatim} -\paragraph{(Output)} -\index{aux\_delimiter}% -\begin{verbatim} -(sw_output=Info) -F:mcf_man_soc;C:1;mw:349.40462;fm:C16H19N3O4S;EN:Ampicillin -F:mcf_man_soc;C:2;mw:386.6532;fm:C27H46O;EN:Cholesterol -F:mcf_exa_soc;C:3;mw:470.5113;fm:C26H30O8;EN:Limonin -F:mcf_exa_soc;C:4;mw:536.8722;fm:C40H56;EN:beta-Carotene - -(sw_output=Info+Table) -F;C;mw;fm -mcf_man_soc;1;349.40462;C16H19N3O4S;Ampicillin -mcf_man_soc;2;386.6532;C27H46O;Cholesterol -mcf_exa_soc;3;470.5113;C26H30O8;Limonin -mcf_exa_soc;4;536.8722;C40H56;beta-Carotene - -(aux_delimiter="/") -F:mcf_man_soc/C:1/mw:349.40462/fm:C16H19N3O4S/EN:Ampicillin -F:mcf_man_soc/C:2/mw:386.6532/fm:C27H46O/EN:Cholesterol -F:mcf_exa_soc/C:3/mw:470.5113/fm:C26H30O8/EN:Limonin -F:mcf_exa_soc/C:4/mw:536.8722/fm:C40H56/EN:beta-Carotene +sw_comment=1: + +row[1][1]="%------------------------------------------------------------------" +row[1][2]="CAT:biological;EN:Luteolin;MW:286.24;EXA:-" +row[1][3]=":" +row[1][4]="<30,Ph,3=?6,9=dl,10:O,7://O,@9,\,Ph,{2,6,14,15}:/OH" +row[1][5]=";" + +** default sw_comment=0 \end{verbatim} \paragraph{(Tag)} \begin{verbatim} -J : jobname -C : char number -NO : serial number -EN : english name -JN : japanese name -FM : formula from literature data -MW : molecular weight from literature data -MI : monoisotopic mass from literature data -USE : the use -mw : molecular weight calculated -mi : monoisotopic mass calculated -fm : molecular formula calculated -w : figure width -h : figure height +J : jobname CAT : category +EN : english name JN : japanese name +FM : formula from data MW : molecular weight from data +MI : monoisotopic mass from data USE : the use \end{verbatim} %------------------------------------------------------------------------ \noindent% @@ -3301,7 +3238,6 @@ h : figure height \subsection{MCF aux file output} \paragraph{(Option parameter setting)} \index{Mcode}% -\index{Temp}% \begin{verbatim} sw_output:=Mcode; %% output 'temp-mc.aux' \end{verbatim} @@ -3322,10 +3258,10 @@ sw_output=Mcode %% file name = 'temp-mc.aux' sw_output=Info+Mcode %% file name = 'jobname-lib.aux' (result) -Cat:biological;EN:Adenine;MW:135.13;EXA:1 -+ +CAT:biological;EN:Adenine;MW:135.13;EXA:1 +: <30,?6,3=?5,{1,3,5,9}=dl,{2,6,9}:N,5:/NH2,7:NH -+-------------------------------------------------- +; \end{verbatim} %------------------------------------------------------------------------ @@ -3333,8 +3269,9 @@ Cat:biological;EN:Adenine;MW:135.13;EXA:1 %----------------------------------------------------------------------- \begin{verbatim} %----------------------------------------------------------------------- +%% "EN:Vancomycin \begin{mplibcode} - beginfigm("t:EN","v:Vancomycin") + beginfigm sw_output:=Mcode; %%%% output temp-mc.aux %%%% endfigm; \end{mplibcode} @@ -3369,7 +3306,7 @@ file name = 'temp-mc.aux' \paragraph{(Output)} \begin{verbatim} =========================================================================== - No[3],Name<Cytosine>,Category<biological>,File<mcf_library.mcf> + No[3],Name<Cytosine>,Category<biological>,File<main_lib.mcf> --------------------------------------------------------------------------- <30,?6,{4,6}=dl,4:N,3://O,2:NH,5:/NH2 --------------------------------------------------------------------------- @@ -3412,7 +3349,7 @@ file name = 'temp-mc.aux' Molecular Weight [Mono Isotopic] = 111.1019[ 111.04326] --------------------------------------------------------------------------- Weight Calc: 111.1019 / Input: 111.10 / weight gap= 0.00195 - Fomula Calc: C4H5N3O / Input: + Fomula Calc: C4H5N3O =========================================================================== \end{verbatim} \newpage @@ -3421,11 +3358,11 @@ file name = 'temp-mc.aux' \subsection{MOL file output} \paragraph{(Option parameter setting)} \index{sw\_output}% -\index{MOL2k}% -\index{MOL3k}% +\index{MOL2000}% +\index{MOL3000}% \begin{verbatim} - sw_output:=MOL2k; % MOL(V2000) - sw_output:=MOL3k; % MOL(V3000) + sw_output:=MOL2000; % MOL(V2000) + sw_output:=MOL3000; % MOL(V3000) \end{verbatim} \paragraph{(Command line)} \begin{verbatim} @@ -3484,55 +3421,51 @@ M END \mplibverbatim{enable}% \mplibnumbersystem{double}% \begin{mplibcode} - input mcf2graph; - sw_output:=Fig; max_blength:=4.5mm; - defaultfont:="uhvr8r"; defaultsize:=8bp; defaultscale:=1; \end{mplibcode} \begin{document} \noindent% %-------------------------------------------------------------------- \begin{mplibcode} + input mcf2graph; + sw_output:=Fig; + max_blength:=4.5mm; + defaultfont:="uhvr8r"; + defaultsize:=8bp; + defaultscale:=1; + %-------------------------------------------------------- fsize:=(50mm,50mm); - beginfigm("NO:1","EN:Limonin","MW:470.51", - %---------------------------------------- - ": <30,?6,{-3,-4}=?6, ", - ": -5=?3,-2=wf,-1=wb,6=?5,-4=?6,-5=wf, ", - ": {13,15,17,20}:O,{3,12,21}://O, ", - ": {4~wf^60,8~zf^60,18^35,18^-35}:/_, ", - ": {1^60,5^180,16^60}:/*H, ", - ": @14,\*,|,?5,{1,4}=dl,3:O ") - %---------------------------------------- - if mc_check(mc)=0: MC(scantokens(mc)) fi + EN:="Limonin"; + MW="470.51"; + beginfigm + readm( + %--------------------------------------- + "<30,?6,{-3,-4}=?6, ", + " -5=?3,-2=wf,-1=wb,6=?5,-4=?6,-5=wf, ", + " {13,15,17,20}:O,{3,12,21}://O, ", + " {4~wf^60,8~zf^60,18^35,18^-35}:/_, ", + " {1^60,5^180,16^60}:/*H, ", + " @14,\*,|,?5,{1,4}=dl,3:O ") + %--------------------------------------- + putm; endfigm \end{mplibcode}\\ %-------------------------------------------------------------------- \begin{mplibcode} fsize:=(80mm,50mm); - beginfigm("NO:2","EN:beta-carotene","MW:536.87", - %------------------------------------------ - ": <30,?6,3=dl,{3,5^35,5^-35}:/_, ", - ": @4,\,|,!18,{1,3,5,7,9,11,13,15,17}=dr, ", - ": {3,7,12,16}:/_, ", - ": |,?6,6=dl,{6,2^35,2^-35}:/_ ") - %------------------------------------------ - if mc_check(mc)=0: MC(scantokens(mc)) fi + EN:="beta-carotene"; + MW:="536.87"; + beginfigm + readm( + %----------------------------------------- + "<30,?6,3=dl,{3,5^35,5^-35}:/_, ", + " @4,\,|,!18,{1,3,5,7,9,11,13,15,17}=dr,", + " {3,7,12,16}:/_, ", + " |,?6,6=dl,{6,2^35,2^-35}:/_ ") + %----------------------------------------- + putm; endfigm \end{mplibcode}\\ %-------------------------------------------------------------------- -\begin{mplibcode} - fsize:=(50mm,50mm); - beginfigm("NO:3","EN:Gibberellin A3","MW:346.37", - %------------------------------------ - ": <18,?5,3=?7,5=?6[12], ", - ": @8,160`1.3,&3,13=dl,6=wf,8=wb, ", - ": @5,40~zf`1,O,60,//O^180,&14~zb, ", - ": 2:/COOH,7://_,13:*/OH,8:/*OH, ", - ": 14:*/_,{1^60,4^60}:*/H ") - %------------------------------------ - if mc_check(mc)=0: MC(scantokens(mc)) fi -endfigm; -%-------------------------------------------------------------------- -\end{mplibcode}\\ \end{document} \end{verbatim} %############################################################################ diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_to_graph.cmd b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_to_graph.cmd new file mode 100644 index 00000000000..cc9d868f919 --- /dev/null +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_to_graph.cmd @@ -0,0 +1,27 @@ +rem Batch file for compile MCF 2023.05.07 +rem rename filename by purpose +rem <drag and drop library files on this batch> + +@echo off +for %%f in (%*) do ( + mkdir %%~nf + copy %%f temp.mcf + + rem *** mcf_to_svg create svg in ./filename (default) + mpost -output-directory=./%%~nf template_soc.mp + + rem *** mcf_to_png create png in ./filename + rem mpost -output-directory=./%%~nf -s ahangle=1 template_soc.mp + + rem *** mcf_to_mol2k create MOL(V2000) in ./filename + rem mpost -output-directory=./%%~nf -s ahlength=5 template_soc.mp + + rem *** mcf_to_mol3k create MOL(V3000) in ./filename + rem mpost -output-directory=./%%~nf -s ahlength=6 template_soc.mp + + rem *** mcf_to_report create report + rem mpost -numbersystem=double -s ahlength=7 template_soc.mp + + del temp.mcf + ) +
\ No newline at end of file diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/template_lib.mcf b/Master/texmf-dist/doc/metapost/mcf2graph/template_lib.mcf new file mode 100644 index 00000000000..211f44a22ed --- /dev/null +++ b/Master/texmf-dist/doc/metapost/mcf2graph/template_lib.mcf @@ -0,0 +1,81 @@ +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% mcf template file mcf_template.mcf by Akira Yamaji 2023.05.07 +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% tag1:var1;tag2:var2;tag3:var3 ..... +% first character of line "%" comment out +% first character of line ":" start MCF +% first character of line "=" start parameter setting +% first character of line "*" start ext(...) +% first character of line "+" start add(...) +% first character of line ";" end of unit +% Cat = Category,EN = Name,MW = Molecular weight +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +Cat:biological;EN:Paclitaxel;MW:853.918;EXA:1 +%------------------------------------------------------------------- += %%%%%% start parameter setting %%%%%% + sw_output:=Fig+Calc; + sw_frame:=Outside; + fsize:=(50mm,30mm); + fmargin:=(2mm,2mm); + mposition:=(1,0); +%------------------------------------------------------------------- +: %%%%%%% start MCF %%%%%% + ?6,5=dl,@3,#1,36,45,45,45,45,##,&5,-4=?6,-4=?4,-1=wb,-3=wf,-1:O, + 4:??,6:/_,{3^-60,15}:*/OH,8:/*H^-60,9:*/_^60,10://O, + @1,\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph, + @7,\*,O,-45,//O,60,Ph,{11>rl,12'^-15>lr}:*/OCO! +%------------------------------------------------------------------- +* %%%%%% start ext(...) %%%%%% + defaultscale:=0.5; + label.lrt("EN:"&EN,(0,h)); + label.lrt("fm:"&fm,(0,h-em)); + label.lrt("mw:"&mw,(0,h-2em)); + label.lrt("MW:"&MW,(0,h-3em)); +; %% end of unit +%============================================================================== +Cat:biological;EN:Erythromycin;MW:733.93 +%------------------------------------------------------------------- += %%%%%% start parameter setting %%%%%% + sw_output:=Fig+Calc; + sw_frame:=Outside; + fsize:=(50mm,30mm); + fmargin:=(2mm,2mm); + mposition:=(1,0); +%------------------------------------------------------------------- +: %%%%%%% start MCF %%%%%% + <30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1, + 14:O,13:/*Et,{1,9}://O, + {2',4,6^-35,8,10',12^35}:/*_, + {6^35,11,12^-35}:*/OH, + @$3,\*,O,30~zb,|,?6`.7,6:O,#.5,{5~wf,3^35}:/_,4:/*OH,3^-35:/*O!,##, + @$5,\*^30`1.7,O,!~zb,|,?6`.7,6:O,#.5,5:/*_,2:*/OH,3:/*N?! +%------------------------------------------------------------------- +* %%%%%% start ext(...) %%%%%% + defaultscale:=0.5; + label.lrt("EN: "&EN,(0,h)); + label.lrt("fm:"&fm,(0,h-em)); + label.lrt("mw:"&mw,(0,h-2em)); + label.lrt("MW:"&MW,(0,h-3em)); +; %% end of unit +%============================================================================== +EN:chain strech direction += %%%%%% start parameter setting %%%%%% + fsize:=(40mm,30mm); + fmargin:=(2mm,2mm); + sw_frame:=Outside; + ratio_chain_ring:=1; +%------------------------------------------------------------------- +: %%%%%%% start MCF %%%%%% + ?4,{3^-90,3^-30,3^90}:/!3>hz,{1^-60,1,1^60}:/!3>vt +%------------------------------------------------------------------- ++ %%%%%% start add(...) %%%%%% + defaultscale:=0.5; + labeloffset:=2bp; + label.rt(">hz", A8); + label.top(">hz",A12); + label.top(">hz",A16); + label.rt(">vt", A20); + label.top(">vt",A24); + label.rt(">vt", A28); +; %% end of unit +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/template_soc.mp b/Master/texmf-dist/doc/metapost/mcf2graph/template_soc.mp new file mode 100644 index 00000000000..811d1beebd4 --- /dev/null +++ b/Master/texmf-dist/doc/metapost/mcf2graph/template_soc.mp @@ -0,0 +1,25 @@ +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% MCF compile template file by Akira Yamaji 2023.05.07 +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +if unknown mcftograph: input mcf2graph; fi %%% it must be version 5.00 +message "* mcf_template 2023.05.07"; +message ""; +%------------------------------------------------------------------------------ +%%%%ext(defaultscale:=.3; label.rt(EN,(0,0));) +%------------------------------------------------------------------------------ +%%%%ext(defaultfont:=mpfont; defaultscale:=.3; +%%%%label.rt(EN&" / "&mw&" / "&decimal(num_MW-scantokens(MW)),(0,0));) +%------------------------------------------------------------------------------ +sw_output:=Fig+Calc; +%------------------------------------------------------------------------------ +loadm("f:temp"); +%------------------------------------------------------------------------------ +for i=1 upto unitcount: + beginfigm + getm(i); + putm; + endfigm +endfor +%****************************************************************************** +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +bye |