diff options
| author | Norbert Preining <preining@logic.at> | 2021-04-05 22:35:01 +0000 |
|---|---|---|
| committer | Norbert Preining <preining@logic.at> | 2021-04-05 22:35:01 +0000 |
| commit | 18e239ac567c87e530280dfa6f07dfaf0e3d6a59 (patch) | |
| tree | 4f335016acdb09a1486f8df981bdd5c3c1c3d768 /Master | |
| parent | 5e7f0a6a065279cbac94ff02615acc12ec7bd742 (diff) | |
mcf2graph (6apr21)
git-svn-id: svn://tug.org/texlive/trunk@58756 c570f23f-e606-0410-a88d-b1316a301751
Diffstat (limited to 'Master')
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG | 11 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/README | 29 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf | 783 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf | 934 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf | bin | 324068 -> 319847 bytes | |||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex | 19 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf | 13 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf | bin | 373233 -> 374447 bytes | |||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex | 168 | ||||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf | bin | 193908 -> 195848 bytes | |||
| -rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex | 171 | ||||
| -rw-r--r-- | Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf | 133 | ||||
| -rw-r--r-- | Master/texmf-dist/tex/latex/mcf2graph/mcf_setup.sty | 7 |
13 files changed, 1121 insertions, 1147 deletions
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG index 00fd0afbf10..a7aceeeb694 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG +++ b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG @@ -1,6 +1,15 @@ ******************************************************************************* - Changelog of mcf2graph software package by Akira Yamaji 2021-03-21 + Changelog of mcf2graph software package by Akira Yamaji 2021-04-04 ******************************************************************************* +[ver. 4.62 / 2021-04-04] + -add molecular data base file + 'mcf_data_base.mcf' + -improve function beginfont() + able to use molecular data base file + -add option parameter sw_file_open + -improve function check() + -update MCF manual,example + [ver. 4.61 / 2021-03-21] -change syntax @.$n => @$n diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/README b/Master/texmf-dist/doc/metapost/mcf2graph/README index e819003b602..16e950065f3 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 METAFONT/METAPOST Author : Akira Yamaji - version : 4.61 2021-03-21 + version : 4.62 2021-04-04 E-mail : mcf2graph@gmail.com Located at : http://www.ctan.org/pkg/mcf2graph ******************************************************************************** @@ -17,26 +17,25 @@ 2. The distribution of software ( 1) README This file ( 2) CHANGELOG Changelog file of mcf2graph - ( 3) mcf2graph.mf Macro of Metafont / Metapost - ( 4) mcf_setup.sty Style file for aux file input - ( 5) mcf_manual.tex MCF syntax manual(LaTeX file) + ( 3) mcf2graph.mf Main macro of Metafont / Metapost + ( 4) mcf_data_base.mcf Molecular data base file + ( 5) mcf_setup.sty Style file for aux file input + ( 6) mcf_manual.tex MCF syntax manual(LaTeX file) use pk font for proof print use mps file for final print make file 'mcf_man_soc-***.mps' before typeset >mpost -s mcf_man_soc.mf - ( 6) mcf_man_soc.mf Molecular difinition file for mcf_manual.tex - ( 7) mcf_manual.pdf PDF of (4) (used pdftex(LaTeX),makeindex) - ( 8) mcf_example.tex LaTeX example, + ( 7) mcf_man_soc.mf Molecular difinition file for mcf_manual.tex + ( 8) mcf_manual.pdf PDF of (4) (used pdftex(LaTeX),makeindex) + ( 9) mcf_example.tex LaTeX example, make file 'mcf_exa_soc-info.aux' before typeset >mpost -s ahlength=1 mcf_exa_soc.mf - use pk font for proof print - use mps file for final print - make file 'mcf_exa_soc-***.mps' before typeset - >mpost -s mcf_exa_soc.mf - ( 9) mcf_exa_soc.mf Molecular difinition file for mcf_example.tex - (10) mcf_example.pdf PDF of (8) typeset with pdftex(LaTeX) - (11) mcf_mplib_exa.tex luamplib(LuaLaTeX) example - (12) mcf_mplib_exa.pdf PDF of (11) typeset with LuaTeX(LaTeX) + make file 'mcf_exa_soc-***.mps' before typeset + >mpost -s mcf_exa_soc.mf + (10) mcf_exa_soc.mf Metafont/Metapost souce file for mcf_example.tex + (11) mcf_example.pdf PDF of (8) typeset with pdftex(LaTeX) + (12) mcf_mplib_exa.tex luamplib(LuaLaTeX) example + (13) mcf_mplib_exa.pdf PDF of (11) typeset with LuaTeX(LaTeX) 3. How to use mcf2graph with Metapost Minimum requirement to run mcf2graph : mpost.exe,mpost.dll,mpost.mp,plain.mp diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf new file mode 100644 index 00000000000..e10cf9c70da --- /dev/null +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf @@ -0,0 +1,783 @@ +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% molecular data base file mcf_exa_data.mcf by Akira Yamaji 2021.04.04 +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% tag1:var1;tag2:var2;tag3:var3 ..... +% first character of line '%' comment out +% first character of line '+' begin MCF +% first character of line '-' end MCF +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%============================================================================== +% molecular data for mcf_example.tex No.1-155 +%============================================================================== +EN:Adenine;MW:135.13 ++ +<30,?6,3=?5,{1,3,5,9}=dl,{2,6,9}:N,5:/NH2,7:NH +------------------------------------------------------------------------------- +EN:Guanine;MW:151.13 ++ +<30,?6,3=?5,{1,3,9}=dl,{2,9}:N,{6,7}:NH,5://O,1:/NH2 +------------------------------------------------------------------------------- +EN:Cytosine;MW:111.10 ++ +<30,?6,{4,6}=dl,4:N,3://O,2:NH,5:/NH2 +------------------------------------------------------------------------------- +EN:Thymine;MW:126.11 ++ +<30,?6,3=dl,{2,6}:NH,{1,5}://O,4:/_ +------------------------------------------------------------------------------- +EN:Uracil;MW:112.09 ++ +<30,?6,6=dl,{3,5}://O,{2,4}:NH +------------------------------------------------------------------------------- +EN:Geraniol;MW:154.25 ++ +<30,!8,OH,{2,6}=dr,{2,6}:/_ +------------------------------------------------------------------------------- +EN:Limonene;MW:136.24 ++ +<30,?6,2=dl,2:/_,@5,*\,/_,!! +------------------------------------------------------------------------------- +EN:l-Menthol;MW:156.27 ++ +<30,?6,2:/*?!,5:*/_,3:*/OH +------------------------------------------------------------------------------- +EN:Vanillin;MW:152.15 ++ +<30,Ph,2:/OH,3:/O!,5:/CHO +------------------------------------------------------------------------------- +EN:Allicin;MW:162.28 ++ +<-30,!!,!2,SO,!,S,!2,!! +------------------------------------------------------------------------------- +EN:Stearic acid;MW:284.48 ++ +<30,!17,COOH +------------------------------------------------------------------------------- +EN:Linoleic acid;MW:280.45 ++ +<30,!5,-30,-30,!,-30,-30,!7,COOH,{6,9}=dr +------------------------------------------------------------------------------- +EN:Sphingosine;MW:299.50 ++ +<30,!18,OH,14=dr,-3:*/OH,-2:/*NH2 +------------------------------------------------------------------------------- +EN:Tocopherol;MW:430.717 ++ +<30,Ph,3=?6,7:O,{1,2,5}:/_,8:/*_^60,6:/OH,@8,\,|,!12,{4,8}:/*_,12:/_ +------------------------------------------------------------------------------- +EN:Carotene;MW:536.8726 ++ +<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:?? +------------------------------------------------------------------------------- +EN:Adrenalin;MW:183.21 ++ +<30,Ph,{1,6}:/OH,@4,\,*/OH,!2,NH,! +------------------------------------------------------------------------------- +EN:Caffeine;MW:194.194 ++ +<30,?6,3=dl,{1,5}://O,-4=?5,-3=dl,7:N,{2,6,9}:N! +------------------------------------------------------------------------------- +EN:Nicotine;MW:162.23 ++ +<30,Ph,2:N,@4,\,?5,8:N! +------------------------------------------------------------------------------- +EN:Capsaicin;MW:305.418 ++ +<30,Ph,1:/OH,6:/O!,@4,\,!,NH,!,//O,!7,?!,-3=dl +------------------------------------------------------------------------------- +EN:Thiamine;MW:300.81 ++ +<30,Ph,4:/NH2,@3,\`1,!,<-12,?5,{-1,-4}=dl,{1,5,8}:N,11:S,{6,9}:/_, + @-3,\,!2,OH,8:p_^72,@(6.7,1.5),Cl,n_^15 +------------------------------------------------------------------------------- +EN:Gibberellin A3;MW:346.379 ++ +<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:*/OH,8:/*OH,14:*/_,{1,4}:*/H^60 +------------------------------------------------------------------------------- +EN:Cholesterol;MW:386.664 ++ +<30,?6,{-4,-2}=?6,-4=?5,7=dl, + 1:*/OH,{4,12}:*/_^60,10:/*H^180,{11,-1}:/*H^-60,9:*/H^60,@-1,17,/*_,!4,?! +------------------------------------------------------------------------------- +EN:Riboflavin;MW:376.37 ++ +<30,Ph,3=?6,9=?6,{8,16}=dl,{7,10,14}:N,12:NH,{11,13}://O,{1,6}:/_, + @10,\`1.2,!,*/OH,!,/*OH,!,*/OH,!2,OH +------------------------------------------------------------------------------- +EN:Resveratrol;MW:228.24 ++ +<30,Ph,@4,\,!!,!,Ph,{2,6,-3}:/OH +------------------------------------------------------------------------------- +EN:Glutathione;MW:307.33 ++ +<-30,COOH,!,/*NH2,!3,//O,!,NH,!,*/!SH,!,//O,!,NH,!2,COOH +------------------------------------------------------------------------------- +EN:Hexaphenylbenzene;MW:534.6876 ++ +<30,Ph,{1,2,3,4,5,6}:/Ph +------------------------------------------------------------------------------- +EN:Kekulene;MW:600.7 ++ +<30,Ph,{3,-2,-3,-2,-3,-2,-3,-2,-3,-2}=?6,(-3,6)=?6[3],@-4,&6, +{8,12,14,16,18,22,24,26,28,32,34,36,38,42,44,46,48,52,54,56,58}=dl +------------------------------------------------------------------------------- +EN:18-Crown-6;MW:264.32 ++ +<-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 +------------------------------------------------------------------------------- +EN:Porphyrin;MW:310.4 ++ +<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 +------------------------------------------------------------------------------- +EN:Sulflower;MW:448.69 ++ +<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 +------------------------------------------------------------------------------- +EN:Arsphenamine x5;MW:915.2 ++ +<18,?5,{1,2,3,4,5}:As,{1,2,3,4,5}:/'(Ph,3:/NH2,4:/OH) +------------------------------------------------------------------------------- +EN:Melamine;MW:126.12 ++ +<30,Ph,{2,4,6}:N,{1,3,5}:/NH2 +------------------------------------------------------------------------------- +EN:Sudan red 1;MW:248.28 ++ +<30,Ph,1=Ph,4:/OH,@3,\,N,!!,N,!,Ph +------------------------------------------------------------------------------- +EN:Basic blue 1;MW:319.86 ++ +<30,Ph,3=Ph,6=Ph,2:S,5:N,{8,13}:/N?!,2:p_,@(4.2,1.5),Cl,n_^15 +------------------------------------------------------------------------------- +EN:Disperse violet 1;MW:238.25 ++ +<30,Ph,3=?6,-3=dr,9=Ph,{7,10}://O,{-1,-4}:/NH2 +------------------------------------------------------------------------------- +EN:Vat blue 1;MW:262.27 ++ +<30,Ph,3=?5,@8,\\,?5,-3=dr,-3=Ph,{7,14}:NH,{9,11}://O +------------------------------------------------------------------------------- +EN:Atrazine;MW:215.7 ++ +<30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2,3:/NH!?! +------------------------------------------------------------------------------- +EN:BHC;MW:290.83 ++ +<30,?6`1.2,{1,3,4,6}:*/Cl,{2,5}:/*Cl +------------------------------------------------------------------------------- +EN:pp-DDT;MW:354.49 ++ +<30,Ph,6:/Cl,@3,\,/CCl3,!,Ph,-3:/Cl +------------------------------------------------------------------------------- +EN:Endrin;MW:380.91 ++ +<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 +------------------------------------------------------------------------------- +EN:Acrinathrin;MW:541.45 ++ +<-30,?3,2^-35:*/_,2^35:/*_, + @1,\,!~dl,!,//O,!,O,!,/CF3,!,CF3,@3,\,//O,!,O,!,/CN,!,Ph,@-4,\,O,-60,Ph +------------------------------------------------------------------------------- +EN:Cafenstrole;MW:350.4 ++ +<30,Ph,{2,4,6}:/_,@3,\,SOO,!,|,?5,{2,5}=dl,{2,4,5}:N,@-2,\,//O,!,N,/!,!2 +------------------------------------------------------------------------------- +EN:Carfentrazone-ethyl;MW:412.19 ++ +<30,Ph,4:/F,6:/Cl,@1,\,!,/Cl,!,//O,!,O,!2, + @3,\,|,?5,4=dl,{1,3,5}:N,-4://O,-3:/CF2,-2:/_ +------------------------------------------------------------------------------- +EN:Carboxin;MW:235.301 ++ +<30,?6,3=dl,2:S,5:O,4:/_,@3,\,//O,!,NH,!,Ph +------------------------------------------------------------------------------- +EN:Clomazone;MW:239.7 ++ +<30,Ph,2:/Cl,@3,\,!,|,?5,1:N,2:O,-2^-35:/_,-2^35:/_,-1://O +------------------------------------------------------------------------------- +EN:Halfenprox;MW:477.4 ++ +<30,Ph,@6,\,O,!,/F^35,/F^-35,!,Br,@3,\,!,??,!,O,!,!,Ph,@-2,\,O,60,Ph +------------------------------------------------------------------------------- +EN:Paraquat;MW:257.16 ++ +Ph,@4,\,Ph,{1,10}:N!,1:p_^-90,10:p_^90,@(5,1),Cl,n_^15,@(-0.5,1),Cl,n_^15 +------------------------------------------------------------------------------- +EN:Picolinafen;MW:376.331 ++ +<30,Ph,5:/CF3,@3,\,O,!,|,Ph,2:N,@3,\,//O,!,NH,!,|,Ph,4:/F +------------------------------------------------------------------------------- +EN:Quinoxyfen;MW:308.13 ++ +<30,Ph,4=Ph,10:N,{2,6}:/Cl,@7,\,O,!,|,Ph,4:/F +------------------------------------------------------------------------------- +EN:Quitozene;MW:295.3 ++ +<30,Ph,{1,2,3,4,6}:/Cl,5:/NO2 +------------------------------------------------------------------------------- +EN:Bitertanol;MW:337.4 ++ +<30,Ph,@3,\,Ph,@-3,\,O,!2,/OH,!,??!,@14,\,|,?5,{2,4}=dl,{1,2,4}:N +------------------------------------------------------------------------------- +EN:Bifenox;MW:342.14 ++ +<30,Ph,{4,6}:/Cl,@3,\,O,!,Ph,-4:/COO!,-3:/NO2 +------------------------------------------------------------------------------- +EN:Simeconazole;MW:293.417 ++ +<36,?5,{1,3,5}:N,{1,4}=dl,@3,30,!,/OH^30,!2,Si,/_,/_^60,!,@7,-30,Ph,-3:/F +------------------------------------------------------------------------------- +EN:Fenamidone;MW:311.403 ++ +<18,?5,4=dl,{3,5}:N,2://O,@3,\,NH,!,Ph,4:/S!,1^52:*/_,1^-48~zf:/Ph +------------------------------------------------------------------------------- +EN:Fenpyroximate;MW:421.49 ++ +<-6,?5,{3,5}=db,{1,2}:N,{2,5}:/Me,@3,\^-15,O,!,Ph, + @4,\,!~dr,N,!,O,!2,|,Ph,@4,\,//O,-60,O,!4 +------------------------------------------------------------------------------- +EN:Chlorsulron;MW:380.648 ++ +<30,Ph,6:/NH2,@1,\,SOO,!,NH2,@3,\,SOO,!,NH2,@4,\,/Cl,60~dl,/Cl,!,Cl +------------------------------------------------------------------------------- +EN:Enrofloxacin;MW:359.401 ++ +<30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O,@1,\,|,?6,1:N,4:N,4:/! +------------------------------------------------------------------------------- +EN:Fenitrothion;MW:277.23 ++ +<-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,3:/_,2:/NO2 +------------------------------------------------------------------------------- +EN:Fipronil;MW:437.2 ++ +<30,Ph,{2,4}:/Cl,6:/CF3,@3,\,|,?5,{2,4}=dl,{1,2}:N,3:/CN,5:/NH2, + @-2,\,S,//O,!,CF3 +------------------------------------------------------------------------------- +EN:Flumequine;MW:261.225 ++ +<30,Ph,3=?6,(2,7)=?6[4],9=dl,7:N,6:/F,9:/COOH,10://O,13:/_ +------------------------------------------------------------------------------- +EN:Imazalil;MW:297.2 ++ +<-30,!2,O,!2,!~dr,@1,60,|,?5,{2,4}=dl,{1,3}:N,@$2,\,|,Ph,{4,6}:/Cl +------------------------------------------------------------------------------- +EN:Imidacloprid;MW:255.662 ++ +<30,Ph,1:N,6:/Cl,@3,\,!,|,?5,2=dl,1:N,3:N,2:/'(NH,!,NO2) +------------------------------------------------------------------------------- +EN:Kresoxim-Methyl;MW:313.348 ++ +<30,Ph,@3,\,/COO!,!~dr,N,!,O,!,@4,\,!,O,!,Ph,-1:/_ +------------------------------------------------------------------------------- +EN:Nalidixic acid;MW:232.239 ++ +<30,Ph,3=?6,9=dl,5:N,6:/_,7://O,8:/COOH,10:N!2 +------------------------------------------------------------------------------- +EN:Oryzalin;MW:346.4 ++ +<30,Ph,{1,3}:/NO2,@5,\,SOO,!,NH2,@2,\,/!2,N,!3 +------------------------------------------------------------------------------- +EN:Oxadiazon;MW:345.2 ++ +<30,Ph,{4,6}:/Cl,1:/O!?!,@3,\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??! +------------------------------------------------------------------------------- +EN:Oxadixyl;MW:278.3 ++ +<30,Ph,{2,4}:/_,@3,\,N,!1,//O,!2,O,!,@7,\,|,?5,1:N,2:O,5://O +------------------------------------------------------------------------------- +EN:Oxyfluorfen;MW:361.701 ++ +<30,Ph,6:/CF3,4:/Cl,@3,\,O,!,Ph,-3:/NO2,@-4,\,O,!2 +------------------------------------------------------------------------------- +EN:Sulfadimidine;MW:278.33 ++ +<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,4}:N,{3,5}:/_ +------------------------------------------------------------------------------- +EN:Sulfamerazine;MW:264.303 ++ +<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,6}:N,3:/_ +------------------------------------------------------------------------------- +EN:Sulfadoxine;MW:310.328 ++ +<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{4,6}:N,{2,3}:/O! +------------------------------------------------------------------------------- +EN:Sulfamethoxazole;MW:253.276 ++ +<30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,?5,{2,5}=dl,4:O,5:N,3:/_ +------------------------------------------------------------------------------- +EN:Thiamethoxam;MW:291.71 ++ +<30,?6,4:N,2:O,6:N!,5://'(N,!,NO2),@4,\,!,|,?5,{1,3}=dl,3:N,5:S,4:/Cl +------------------------------------------------------------------------------- +EN:Thiamphenicol;MW:355 ++ +<30,Ph,@1,\,SOO,!,@4,\,/OH,!,/!OH,!`1.1,NH,!`1.1,//O,!,/Cl,!,Cl +------------------------------------------------------------------------------- +EN:Pyridaphenthion;MW:340.334 ++ +<30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,?6,{1,5}=dl,{2,3}:N,4://O,3:/Ph +------------------------------------------------------------------------------- +EN:Permethrin;MW:391.288 ++ +<-30,?3,2^-35:*/_,2^35:/*_,1:/'(!!,/Cl,!,Cl),@3,\,//O,!,O,!2,|,Ph,@3,\,O,-60,Ph +------------------------------------------------------------------------------- +EN:Isoprothiolane;MW:290.392 ++ +<-30,!,?!,O,!,//O,!,//'(?5,2:S,5:S),!,//O,!,O,!,?! +------------------------------------------------------------------------------- +EN:Oxine-Copper;MW:351.852 ++ +Ph,4:N,5=Ph,@-4,\,O,-60,<90,Cu,-90,O,60,|,Ph,5=Ph,10:N,||,@4,&12~vf,@23,&12~vf +------------------------------------------------------------------------------- +EN:Tetraconazole;MW:372.145 ++ +<-6,?5,{2,5}=dl,{1,2,4}:N,@4,\,!3,O,!,/F^35,/F^-35,!,CF2,@7,\,|,Ph,{4,6}:/Cl +------------------------------------------------------------------------------- +EN:Endosulfan;MW:406.904 ++ +<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 +------------------------------------------------------------------------------- +EN:Uniconazole-P;MW:291.779 ++ +<30,Ph,6:/Cl,@3,\,!~dl,!,/OH,!,??!,@8,\,|,?5,{2,4}=dl,{1,2,4}:N +------------------------------------------------------------------------------- +EN:Oxadiargyl;MW:341.19 ++ +<30,Ph,{1,3}:/Cl,6:/'(O,!2,!!!),@4,\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??! +------------------------------------------------------------------------------- +EN:Oxaziclomefone;MW:376.277 ++ +<30,?6,6=dl,4:N,2:O,1:/_,5://O,6:/Ph,@4,\,??,!,|,Ph,{3,5}:/Cl +------------------------------------------------------------------------------- +EN:Trimetoprim;MW:290.323 ++ +<30,Ph,{1,5}:N,{2,6}:/NH2,@3,\,!,|,Ph,{3,4,5}:/O! +------------------------------------------------------------------------------- +EN:Ciprofloxacin;MW:331.347 ++ +<30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O,@1,\,|,?6,1:N,4:NH +------------------------------------------------------------------------------- +EN:Danofloxacin;MW:357.385 ++ +<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:*/_ +------------------------------------------------------------------------------- +EN:Marbofloxacin;MW:362.361 ++ +<30,Ph,3=?6,9=dl,(2,7)=?6[4],6:/F,7:N,11:O,9:/COOH,10://O,13:N!, + @1,\,|,?6,1:N,4:N! +------------------------------------------------------------------------------- +EN:Ofloxacin;MW:361.373 ++ +<30,Ph,3=?6,(2,7)=?6[4],9=dl,7:N,11:O,6:/F,9:/COOH,10://O,13:/_, + @1,\,|,?6,{1,4}:N,4:/_ +------------------------------------------------------------------------------- +EN:Ormetoprim;MW:274.324 ++ +<30,Ph,{1,5}:N,{2,6}:/NH2,@3,\,!,|,Ph,2:/_,{4,5}:/O! +------------------------------------------------------------------------------- +EN:Amoxicillin;MW:365.4042 ++ +<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 +------------------------------------------------------------------------------- +EN:Ampicillin;MW:349.405 ++ +<45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, + @4,*\^15,NH,!,//O,!,/*NH2,!,Ph +------------------------------------------------------------------------------- +EN:Benzyl-Penicillin;MW:334.4 ++ +<45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, + @4,*\^15,NH,!,//O,!,!,Ph +------------------------------------------------------------------------------- +EN:Mecillinam;MW:325.4264 ++ +<45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, + @4,*\^15,N,!!,!,?7,-7:N +------------------------------------------------------------------------------- +EN:Nafcillin;MW:414.4748 ++ +<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 +------------------------------------------------------------------------------- +EN:Oxacillin;MW:401.4363 ++ +<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 +------------------------------------------------------------------------------- +EN:Cloxacillin;MW:435.8813 ++ +<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 +------------------------------------------------------------------------------- +EN:Dicloxacillin;MW:470.3264 ++ +<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 +------------------------------------------------------------------------------- +EN:Cefalexin;MW:347.3889 ++ +<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 +------------------------------------------------------------------------------- +EN:Cefalonium;MW:458.5107 ++ +<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 +------------------------------------------------------------------------------- +EN:Cefazorin;MW:454.51 ++ +<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 +------------------------------------------------------------------------------- +EN:Cefquinome;MW:528.6 ++ +<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 +------------------------------------------------------------------------------- +EN:Ceftiofur;MW:523.5626 ++ +<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 +------------------------------------------------------------------------------- +EN:Cefuroxime;MW:424.3852 ++ +<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 +------------------------------------------------------------------------------- +EN:Apramycin;MW:539.58 ++ +<30,?6,-4=?6,{2,10}:O,@1,\*,O,60~zb,?6,@9,\*,O,-60~zb,?6,-5:O, + {7,13,-2}:*/OH,{14,-1}:/*OH,{15,17}:*/NH2,{6,-3}:/*NH2,8:*/NH!>vt, + -4:*/!OH,3:/*H^-60`.75,4:*/H^60`.75 +------------------------------------------------------------------------------- +EN:Gentamycin;MW:477.596 ++ +<-30,?6,@1,\*,O,0~zb,?6,-5:O,@5,\*,O,0~zb,?6,-5:O,{2,4}:*/NH2,20:/*NH2,6:*/OH, + 11:*/OH^-35,11:/*_^35,12:*/NH!,13:/*OH,17:/'(*/_,!NH!) +------------------------------------------------------------------------------- +EN:Kanamycin;MW:484.499 ++ +<-30,?6,@1,\*,O,0~zb,?6,-5:O,@5,\,O,0,?6,-5:O, + {2,4,12}:*/NH2,{6,19}:*/OH,{11,13,18,20}:/*OH,10:*/!OH,17:*/!NH2 +------------------------------------------------------------------------------- +EN:DihydroStreptmycin;MW:583.574 ++ +<54,?5,3:O,4:/*_,5:/!OH^-48,5:/*OH^35,@1,\*,O,-24~wb,?6,-5:O,@2,*\,O,24~zb,?6, + {10,15}:*/OH,{11,16,18}:/*OH,9:/*!OH,12:*/NH!, + @17,*\^-18,NH,!,//NH,!,NH2,@19,*\,NH,!,//NH,!,NH2 +------------------------------------------------------------------------------- +EN:Fradiomycin;MW:614.644 ++ +<30,?6,3:O,2:/*!NH2,1:*/OH,6:/*OH,5:*/NH2, + @4,*\,O,!~wb,?6,{-3,-5^15}:/*NH2,-2:*/OH^-15, + @-1,\*,O,-72~wb,?5,-4:O,-1:/*OH>vt,-3:*/!OH>vt, + @-2,\*^-24,O,-60~zb,?6,-5:O,-1:/*NH2,-2:*/OH,-3:/*OH,-4:/*!NH2>60 +------------------------------------------------------------------------------- +EN:Streptmycin;MW:581.574 ++ +<54,?5,3:O,4:/*_,5:/OH^35,@1,\*,O,-24~wb,?6,-5:O,@2,*\,O,24~zb,?6, + @5,\^-48,!!,O,{10,15}:*/OH,{11,16,18}:/*OH,9:/*!OH,12:*/NH!, + @17,*\^-18,NH,!,//NH,!,NH2,@19,*\,NH,!,//NH,!,NH2 +------------------------------------------------------------------------------- +EN:Neospiramycin;MW:698.9 ++ +<-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:/*O!>vt, + @-6,\*,O,!~wb,?6`.7,-5:O,-3:/*N?!,-4:*/_, + @7,\*,O,0~wb,?6`.7,-5:O,-2:*/N?!,-1:/*OH,-4:*/_,-3:/*OH,@8,\*,!,!!,O +------------------------------------------------------------------------------- +EN:Emamectine;MW:886.133 ++ +<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, + {-1,-3,-7}=dl,(-11,-10)=?6[4],@-2,?6,-6=wf,-1=zb,-5=dl, + {-1,-6}:O,-3:*/_,@-2,\,*/_,!2, + 17:/_,19:/*_,@18,\,O,!,?6`.8,-1:O,-2:*/_,-4:*/O!, + @-3,\,O,60,?6`.8,-5:O,-4:*/_,-3:/*NH!,-2:*/O! +------------------------------------------------------------------------------- +EN:Spinosad;MW:731.968 ++ +<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, + {-1^35}:*/H,{-2^-60}:/*H,-2=?5,2:O,{3^25,7^-25}://O,1:/!, + @-2,\~zf,O,66,?6`.8,-1:O,-2:/_,{-3,-4,-5}:/O!,8~wf:/Me,5^-65~wf:/H, + @9,\~zf,O,!,|,?6`.8,2:O,3:/_,-3:/N?! +------------------------------------------------------------------------------- +EN:Spiramycin;MW:843.1 ++ +<-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, + @-6,\*^-30,O,!~wb,?6`.7,-5:O,-3:/*N?!,-4:*/_, + @7,\*,O,0~wb,?6`.7,-5:O,-2:*/N?!,-1:/*OH,-4:*/_, + @-3,\*`1,O,60~wb`1.5,?6`.7,-5:O,{-2^35,-3}:*/OH,{-2^-35,-4}:/*_, + @8,\*,!,!!,O +------------------------------------------------------------------------------- +EN:Natamycin;MW:665.733 ++ +<-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[4],##, + {2,4,6,8,20}=dl,11=zb,23:O,-2:/*OH,-3:*/COOH, + 18=?3,-1=wb,-2=wf,-1:O,22://O,24:*/_,{14^60,16}:*/OH, + @10,*\,O,90,?6`.8,-3:*/OH,-5:/*OH,-4:/*NH2,-1:O,-2:/*_ +------------------------------------------------------------------------------- +EN:Tylocin;MW:916.10 ++ +<-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:/_, + @-1,*\,-60,O,0~wb,?6`.7,-5:O,-3:/*OH,-4:*/_,{-1,-2}:/*O!, + @7,\*,O,0~wb,?6`.7,-5:O,-2:*/N?!,-1:/*OH,-4:*/_, + @-3,\*`1,O,60~wb`1.5,?6`.7,-5:O,{-2^35,-3}:*/OH,{-2^-35,-4}:/*_, + @8,\*,!,!!,O +------------------------------------------------------------------------------- +EN:Tilmicosin;MW:869.133 ++ +<-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:/_, + @-1,*\,-60,O,0~zb,?6`.7,-5:O,{-1,-2}:*/O!,-3:*/OH,-4:/*_, + @7,\*,O,0,?6`.7,-5:O,-2:*/N?!,{-1,-3}:/*OH,-4:*/_, + @8,\*,!2,?6`.7,-6:N,{-2,-4}:*/_ +------------------------------------------------------------------------------- +EN:Chlortetracyclin;MW:478.88 ++ +<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 +------------------------------------------------------------------------------- +EN:Oxytetracyclin;MW:460.434 ++ +<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 +------------------------------------------------------------------------------- +EN:Tetracyclin;MW:444.435 ++ +<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 +------------------------------------------------------------------------------- +EN:Doxycyclin;MW:444.43 ++ +<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 +------------------------------------------------------------------------------- +EN:Tiamulin;MW:493.74 ++ +<-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 +------------------------------------------------------------------------------- +EN:Rifampicin;MW:822.94 ++ +<30,Ph,6:/_^30,5:/OH,|,-6=?5,1:O,3://O,2:/*_^60,|,-8=?6,{2,4}=dl,{1,4}:/OH, + #1,@-2,\,NH,60,//O,-60,/_,60~dl,60,60~dl,-60, + */_,60,/*OH,-60,/*_,60,/*OH,60,*/_^30,-60, + 60,/*_^30,-53,66,-53~dl,66`1.2,O,##,&($8), + -4:/*O!,@-6,-30,O,!,//O,!,@$11,\,!!,N,!,|,?6,1:N,4:N! +------------------------------------------------------------------------------- +EN:Trenbolone;MW:270.37 ++ +<30,?6,{3,10}=?6,13=?5,{2,11,15}=dl,1://O,12:*/_^60,-1:/*OH,9:*/H^60,11:/*H^-60 +------------------------------------------------------------------------------- +EN:Luciferin;MW:280.33 ++ +<30,Ph,3=?5,@8,\,?5,{9,16}=dl,{9,14}:N,{7,11}:S,1:/OH,-2:*/COOH +------------------------------------------------------------------------------- +EN:Chlorophyll a;MW:893.509 ++ +<-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, + {4,11,17,23}:N,{1~zf,9,15,21}:/_,14:/!,20:/!!,25:/*COO!,26://O, + @2,*\^-6,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_ +------------------------------------------------------------------------------- +EN:Quercetin;MW:302.24 ++ +<30,Ph,3=?6,@9,\,Ph,9=dl,10:O,7://O,{2,6,8,13,14}:/OH +------------------------------------------------------------------------------- +EN:Limonin;MW:470.518 ++ +<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:??,{1^60,5^180,16^60}:/*H, + @14,\*,|,?5,{1,4}=dl,3:O +------------------------------------------------------------------------------- +EN:Cromolyn;MW:468.37 ++ +<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 +------------------------------------------------------------------------------- +EN:Emetine;MW:480.649 ++ +<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! +------------------------------------------------------------------------------- +EN:Acronycine;MW:321.376 ++ +<30,Ph,|,-4=?6,1:N!,4://O,-3=Ph2,-1:/O!,|,-4=?6,2=dl,4:O,3:?? +------------------------------------------------------------------------------- +EN:Piperine;MW:285.343 ++ +<30,Ph,|,-1=?5,{1,3}:O,@$4,\,!!,!,!!,!,//O,!,|,?6,1:N +------------------------------------------------------------------------------- +EN:Febrifugine;MW:301.346 ++ +<30,Ph,|,-4=?6,2=dl,{1,3}:N,4://O,@$9,\,!,//O,!,!~zf,|,?6,2:NH,-1:*/OH +------------------------------------------------------------------------------- +EN:Mitomycine C;MW:334.332 ++ +<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 +------------------------------------------------------------------------------- +EN:Podophyllotoxin;MW:414.41 ++ +<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~wf^-60,12~zf^60}:/H +------------------------------------------------------------------------------- +EN:Warfarin;MW:308.333 ++ +<30,Ph,3=?6,8=dl,10:O,7:/OH,9://O,@8,\,/Ph`1,60,!,//O,! +------------------------------------------------------------------------------- +EN:Genistein;MW:270.24 ++ +<30,Ph,3=?6,9=dl,10:O,{2,6}:/OH,7://O,@8,\,Ph,-3:/OH +------------------------------------------------------------------------------- +EN:Baicalein;MW:270.24 ++ +<30,Ph,3=?6,9=dl,10:O,{1,2,6}:/OH,7://O,@8,\,Ph +------------------------------------------------------------------------------- +EN:Reserpine;MW:608.688 ++ +<54,Ph,-4=?5,-2=?6,-4=?6,-3=?6,9=dl,11:N,7:NH,10:*/H^-60,{15^-60,16^60}:/*H, +@20,*\,O,!,//O,!,Ph,{-2,-3,-4}:/O!,{1,19~zf>rl}:/O!,18:*/COO!>lr +------------------------------------------------------------------------------- +EN:Rotenone;MW:394.423 ++ +<-60,?5,{-3,-2,-3,-4}=?6,{7,9,-2,-4}=dl,{3,17}=dr, +{2,13,16}:O,10://O,{11^-60,12^60}:*/H,{-2,-3}:/O!,@1,*\,/_,!! +------------------------------------------------------------------------------- +EN:Pyrethrin I;MW:328.452 ++ +<30,?3,{3^35~wf,3^-35~zf}:/_,@1,*\,!!,?!, +@2,\*,//O,!,O,-36~zb,|,?5,-2=dl,-1:/_,-3://O,@-2,\,!4,{-1,-3}=dl +------------------------------------------------------------------------------- +EN:Oseltamivir;MW:312.40 ++ +<30,?6,3=dl,6:*/NH2,@1,\*,NH,!,//O,!,@2,*\,O,!,/!,!2,@4,\,//O,!,O,!2 +------------------------------------------------------------------------------- +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 +------------------------------------------------------------------------------- +EN:Mevastatin;MW:390.52 ++ +<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 +------------------------------------------------------------------------------- +EN:Sesamine;MW:354.35 ++ +<54,?5,1=?5,{4,7}:O,{1^-54,2^54}:*/H,{5,8}:*/'(Ph,4=?5,7:O,9:O)^-12 +------------------------------------------------------------------------------- +EN:Morphine;MW:285.343 ++ +<30,Ph,2=?6,-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 +------------------------------------------------------------------------------- +EN:Quinine;MW:324.424 ++ +<30,Ph,3=Ph,7:N,6:/O!, +@10,\,*/OH,/H~zf^-60,!,|,?6,2:N,1:*/H^60,@4,*\,!!,@2,165~zf,60,&5~zb +------------------------------------------------------------------------------- +EN:Atoropin;MW:289.375 ++ +<30,O,!,//O,!,!,Ph,@$1,\~zb^-60,|,?7`1.1,@6,*\^190`1.25,N!,&3~wb,$3:/!OH~wv +------------------------------------------------------------------------------- +EN:Colchicine;MW:399.443 ++ +<30,Ph,{1,2,6}:/O!,-4=?7,-5=?7,{-1,-4,-6}=dl,-2://O,-3:/O!,9:/NHCO! +------------------------------------------------------------------------------- +EN:Lycorine;MW:287.315 ++ +<30,Ph,-4=?6,-2=?6,6=?5,(9,12)=?5[3],13=dl,8:N,{15,17}:O, +9:/*H^180,10:*/H^60,13:*/OH,14:/*OH +------------------------------------------------------------------------------- +EN:Ibotenic acid;MW:158.113 ++ +<18,?5,4=dl,3:O,2:NH,1://O,@4,-24,/NH2,!,COOH +------------------------------------------------------------------------------- +EN:illudin S;MW:264.3 ++ +<30,?6,3=?5,6:**?3,{4,7}=dl,2://O,5:/_, + {1^35,8^35}:*/_,1:/*OH^-35,9:*/OH,8:/*!OH^-35 +------------------------------------------------------------------------------- +EN:Muscarine;MW:174.26 ++ +<18,?5,2:O,1:*/_,5:/*OH,@3,*\,48,N,??,p_^180,! +------------------------------------------------------------------------------- +EN:Psilocybin;MW:284.248 ++ +<30,Ph,3=?5,8=dl,9:NH,@2,\,O,-60,P,//O^-45,/OH^45,90,OH,@7,\,!,-60,N?! +------------------------------------------------------------------------------- +EN:Tetrodotoxine;MW:319.27 ++ +#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,{2,6^180}:NH +------------------------------------------------------------------------------- +EN:Aflatoxin B1;MW:312.27 ++ +<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 +------------------------------------------------------------------------------- +%============================================================================== +% other molecular data +%============================================================================== +EN:Vancomycin;MW:1449.25 ++ +<-30,#1,!12,{1,3,12}=zf,7=wf,/H^-60,60,*/OH,60, + Ph,-4:/Cl,@-3,\,O,!,Ph,@-4,\,O,!,Ph,-1^15:/Cl,@-3,\,/*OH,*/H^-60,&1, + @7,&26,@$1,60,//O,60,NH,60,/*H,*/COOH^180,-60, + Ph,{-2,-4}:/OH,@-1,\,Ph,-5:/OH,@-2,&4,##, + {3^40,6,9,12}://O,{2,5,8,11}:NH,{1,4^180}:*/H,{7^-60,10^60,14^60}:/*H, + @10,*\^-60,60,//O,!,NH2,@13,*\,NH,!,//O,!,/??!,*/H^60,!~zf,NH,!, + @23,\,O,!,|,?6`.7,2:O,3^10:/!OH,{4,5}:/OH, + @-1,\,O,!,|,?6`.7,6:O,{3^35,5}:/_,3^-35:/NH2,4:/OH +------------------------------------------------------------------------------- +EN:Maitotoxin;MW:3425.86 ++ +<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, + @-2,\,?6,-3=?6,-3=?7,{-3,-3}=?6,-3=?8,-3=dl,{-5,-3,-3,-3}=?6, + {5,7,15,16,23,24,32,40,41,48,49,58,59,72,73,82,83,90,91,99, + 100,107,113,114,122,123,130,131,140,141,148,149}:O, + {1^60,2,26,28,29,51,54,61,63,68,75^60,78,109}:*/OH, + {11,20,35,45,52,55,65,69,86}:/*OH,{47,57,71}:/*H^60, + {3,8,13,17,21,33,38,42,56,70,84,92,101,106,111,128,138,142,146,150}:/*H^-60, + {4,14,22,34,39,43,81,89,98,102,116,121,125,129,133}:*/H^60, + {6,46,50,53,60,67,74}:*/H^-60, + {9,18,85,93,112,139,143,147}:*/_`1^60, + {80,88,97,115,120,124}:/*_`1^-60,108:*/_`1^-60, + @$6,\,|,!11,60~dr,-60,60,OH,2:/*OH,{7,10}:*/OH,{1,3}:*/_,{8~zf,11~dm,12}:/_, + @6,\,O,30,SOO,30,"O{Na}", + @$36,-45~zf,O,30,SOO,30,"O{Na}", + @$150,\,|,!7,{1,2}:/*OH,4:*/_,5:/*_,7=dl +------------------------------------------------------------------------------- +EN:Okadaic acid;MW:805.00 ++ +<30,?6,@4,?6,@-4,\,!3,<-12,?5,@-3,<-12,?6,-3=?6,@-3,*\,!3, + ?6,@-4,?6,@6,\,!,/*Me^-40,*/OH^20,!,//O,!1,OH, + 3=wb,11=dl,15=dr,17=wf,19=wf,38=wb,{5,7,16,24,25,33,42}:O, + 32:*/H^60,10:/Me,{12,31}:*/_,27://_,37:/*_,28:/OH,{3,29}:/*OH +------------------------------------------------------------------------------- diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf index 428c86c6ed2..74676e16c8c 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf @@ -1,8 +1,8 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2021.03.21 +% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2021.04.04 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -input mcf2graph.mf; %%% it must be version 4.61 -message "* mcf_exa_soc 2021.03.21"; +input mcf2graph.mf; %%% it must be version 4.62 +message "* mcf_exa_soc 2021.04.04"; message ""; %------------------------------------------------------------------------------ fsize:=(35mm,24mm); @@ -13,7 +13,7 @@ max_blength:=4.5mm; %%%%sw_aframe:=1; %%%%sw_mframe:=1; %%%%sw_expand:=1; -tag1:="F"; tag2:="C"; tag3:="fm"; tag4:="mw"; tag5:="EN"; tag6:="MW"; +tag1:="J"; tag2:="C"; tag3:="fm"; tag4:="mw"; tag5:="EN"; tag6:="MW"; %%%%tag5:="mi"; %%%%tag6:="w1"; %%%%tag7:="h1"; @@ -29,936 +29,34 @@ tag1:="F"; tag2:="C"; tag3:="fm"; tag4:="mw"; tag5:="EN"; tag6:="MW"; %%%% for i=nA step nA until w: draw(i,0)--(i,h); endfor %%%% for i=nA step nA until h: draw(0,i)--(w,i); endfor ); %------------------------------------------------------------------------------ -%%%% ext(defaultfont:="uhvr8r"; defaultscale:=.3; label.lrt(mc,(-2bp,1.5bp));) +%%ext(defaultfont:="uhvr8r"; defaultscale:=.6; label.lrt(inf_EN,(-2bp,1.5bp));) %****************************************************************************** -beginfont("EN:Adenine","MW:135.13","FM:C5H5N5", - ": <30,?6,3=?5,{1,3,5,9}=dl,{2,6,9}:N,5:/NH2,7:NH") +beginfont("f:mcf_data_base","t:EN","v:Adenine") % select EN=Adenine if check(mc)=0: MC(scantokens(mc)) fi endfont %****************************************************************************** -beginfont("EN:Guanine","MW:151.13", - ": <30,?6,3=?5,{1,3,9}=dl,{2,9}:N,{6,7}:NH,5://O,1:/NH2") +beginfont("f:mcf_data_base","t:EN","v:Guanine") % select EN=Guanine if check(mc)=0: MC(scantokens(mc)) fi endfont %****************************************************************************** -beginfont("EN:Cytosine","MW:111.10", - ": <30,?6,{4,6}=dl,4:N,3://O,2:NH,5:/NH2") +beginfont("f:mcf_data_base","t:EN","v:Cytosine") % select EN=Cytosine if check(mc)=0: MC(scantokens(mc)) fi endfont %****************************************************************************** -beginfont("EN:Thymine","MW:126.11", - ": <30,?6,3=dl,{2,6}:NH,{1,5}://O,4:/_") +beginfont("f:mcf_data_base","t:EN","v:Thymine") % select EN=Thymine if check(mc)=0: MC(scantokens(mc)) fi endfont %****************************************************************************** -beginfont("EN:Uracil","MW:112.09", - ": <30,?6,6=dl,{3,5}://O,{2,4}:NH") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Geraniol","MW:154.25", - ": <30,!8,OH,{2,6}=dr,{2,6}:/_") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Limonene","MW:136.24", - ": <30,?6,2=dl,2:/_,@5,*\,/_,!!") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:l-Menthol","MW:156.27", - ": <30,?6,2:/*?!,5:*/_,3:*/OH") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Vanillin","MW:152.15", - ": <30,Ph,2:/OH,3:/O!,5:/CHO") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Allicin","MW:162.28", - ": <-30,!!,!2,SO,!,S,!2,!!") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Stearic acid","MW:284.48", - ": <30,!17,COOH") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Linoleic acid","MW:280.45", - ": <30,!5,-30,-30,!,-30,-30,!7,COOH,{6,9}=dr") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Sphingosine","MW:299.50", - ": <30,!18,OH,14=dr,-3:*/OH,-2:/*NH2") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Tocopherol","MW:430.717", - ": <30,Ph,3=?6,7:O,{1,2,5}:/_,8:/*_^60,6:/OH,@8,\,|,!12,{4,8}:/*_,12:/_") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Carotene","MW:536.8726", - ": <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:?? ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Adrenalin","MW:183.21", - ": <30,Ph,{1,6}:/OH,@4,\,*/OH,!2,NH,!") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Caffeine","MW:194.194", - ": <30,?6,3=dl,{1,5}://O,-4=?5,-3=dl,7:N,{2,6,9}:N!") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Nicotine","MW:162.23", - ": <30,Ph,2:N,@4,\,?5,8:N!") - if check(mc)=0: MC(scantokens(mc)) fi -endfont; -%****************************************************************************** -beginfont("EN:Capsaicin","MW:305.418", - ": <30,Ph,1:/OH,6:/O!,@4,\,!,NH,!,//O,!7,?!,-3=dl") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Thiamine","MW:300.81", - ": <30,Ph,4:/NH2,@3,\`1,!,<-12,?5,{-1,-4}=dl,{1,5,8}:N,11:S,{6,9}:/_, ", - ": @-3,\,!2,OH,8:p_^72,@(6.7,1.5),Cl,n_^15 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Gibberellin A3","MW:346.379", - ": <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:*/OH,8:/*OH,14:*/_,{1,4}:*/H^60 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont; -%****************************************************************************** -beginfont("EN:Cholesterol","MW:386.664", - ": <30,?6,{-4,-2}=?6,-4=?5,7=dl, ", - ": 1:*/OH,{4,12}:*/_^60, ", - ": 10:/*H^180,{11,-1}:/*H^-60,9:*/H^60,@-1,17,/*_,!4,?! ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Riboflavin","MW:376.37", - ": <30,Ph,3=?6,9=?6,{8,16}=dl,{7,10,14}:N,12:NH,{11,13}://O,{1,6}:/_, ", - ": @10,\`1.2,!,*/OH,!,/*OH,!,*/OH,!2,OH ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Resveratrol","MW:228.24", - ": <30,Ph,@4,\,!!,!,Ph,{2,6,-3}:/OH") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Glutathione","MW:307.33", - ": <-30,COOH,!,/*NH2,!3,//O,!,NH,!,*/!SH,!,//O,!,NH,!2,COOH") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Hexaphenylbenzene","MW:534.6876", - ": <30,Ph,{1,2,3,4,5,6}:/Ph") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Kekulene","MW:600.7", - ": <30,Ph,{3,-2,-3,-2,-3,-2,-3,-2,-3,-2}=?6,(-3,6)=?6[3],@-4,&6, ", - ": {8,12,14,16,18,22,24,26,28,32,34,36,38,42,44,46,48,52,54,56,58}=dl") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:18-Crown-6","MW:264.32", - ": <-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 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Porphyrin","MW:310.4", - ": <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 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Sulflower","MW:448.69", - ": <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 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Arsphenamine x5","MW:915.2", - ": <18,?5,{1,2,3,4,5}:As,{1,2,3,4,5}:/'(Ph,3:/NH2,4:/OH)") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Melamine","MW:126.12", - ": <30,Ph,{2,4,6}:N,{1,3,5}:/NH2") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Sudan red 1","MW:248.28", - ": <30,Ph,1=Ph,4:/OH,@3,\,N,!!,N,!,Ph") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Basic blue 1","MW:319.86", - ": <30,Ph,3=Ph,6=Ph,2:S,5:N,{8,13}:/N?!,2:p_, ", - ": @(4.2,1.5),Cl,n_^15 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Disperse violet 1","MW:238.25", - ": <30,Ph,3=?6,-3=dr,9=Ph,{7,10}://O,{-1,-4}:/NH2") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Vat blue 1","MW:262.27", - ": <30,Ph,3=?5,@8,\\,?5,-3=dr,-3=Ph,{7,14}:NH,{9,11}://O") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Atrazine","MW:215.7", - ": <30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2,3:/NH!?!") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:BHC","MW:290.83", - ": <30,?6`1.2,{1,3,4,6}:*/Cl,{2,5}:/*Cl") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:pp-DDT","MW:354.49", - ": <30,Ph,6:/Cl,@3,\,/CCl3,!,Ph,-3:/Cl") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Endrin","MW:380.91", - ": <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 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Acrinathrin","MW:541.45", - ": <-30,?3,2^-35:*/_,2^35:/*_, ", - ": @1,\,!~dl,!,//O,!,O,!,/CF3,!,CF3,@3,\,//O,!,O,!,/CN,!,Ph, ", - ": @-4,\,O,-60,Ph ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont +sw_file_open:=1; % keep file open %****************************************************************************** -beginfont("EN:Cafenstrole","MW:350.4", - ": <30,Ph,{2,4,6}:/_,@3,\,SOO,!,|,?5,{2,5}=dl,{2,4,5}:N,@-2,\,//O,!,N,/!,!2 ") +beginfont("f:mcf_data_base","t:n","v:5") % v:5 select No.5 if check(mc)=0: MC(scantokens(mc)) fi endfont %****************************************************************************** -beginfont("EN:Carfentrazone-ethyl","MW:412.19", - ": <30,Ph,4:/F,6:/Cl,@1,\,!,/Cl,!,//O,!,O,!2, ", - ": @3,\,|,?5,4=dl,{1,3,5}:N,-4://O,-3:/CF2,-2:/_ ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Carboxin","MW:235.301", - ": <30,?6,3=dl,2:S,5:O,4:/_,@3,\,//O,!,NH,!,Ph") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Clomazone","MW:239.7", - ": <30,Ph,2:/Cl,@3,\,!,|,?5,1:N,2:O,-2^-35:/_,-2^35:/_,-1://O") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Halfenprox","MW:477.4", - ": <30,Ph,@6,\,O,!,/F^35,/F^-35,!,Br,@3,\,!,??,!,O,!,!,Ph,@-2,\,O,60,Ph") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Paraquat","MW:257.16", - ": Ph,@4,\,Ph,{1,10}:N!,1:p_^-90,10:p_^90, ", - ": @(5,1),Cl,n_^15,@(-0.5,1),Cl,n_^15 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Picolinafen","MW:376.331", - ": <30,Ph,5:/CF3,@3,\,O,!,|,Ph,2:N,@3,\,//O,!,NH,!,|,Ph,4:/F") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Quinoxyfen","MW:308.13", - ": <30,Ph,4=Ph,10:N,{2,6}:/Cl,@7,\,O,!,|,Ph,4:/F") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Quitozene","MW:295.3", - ": <30,Ph,{1,2,3,4,6}:/Cl,5:/NO2") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Bitertanol","MW:337.4", - ": <30,Ph,@3,\,Ph,@-3,\,O,!2,/OH,!,??!,@14,\,|,?5,{2,4}=dl,{1,2,4}:N") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Bifenox","MW:342.14", - ": <30,Ph,{4,6}:/Cl,@3,\,O,!,Ph,-4:/COO!,-3:/NO2") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Simeconazole","MW:293.417", - ": <36,?5,{1,3,5}:N,{1,4}=dl, ", - ": @3,30,!,/OH^30,!2,Si,/_,/_^60,!,@7,-30,Ph,-3:/F ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Fenamidone","MW:311.403", - ": <18,?5,4=dl,{3,5}:N,2://O,@3,\,NH,!,Ph,4:/S!,1^52:*/_,1^-48~zf:/Ph") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Fenpyroximate","MW:421.49", - ": <-6,?5,{3,5}=db,{1,2}:N,{2,5}:/Me,@3,\^-15,O,!,Ph, ", - ": @4,\,!~dr,N,!,O,!2,|,Ph,@4,\,//O,-60,O,!4 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Chlorsulron","MW:380.648", - ": <30,Ph,6:/NH2,@1,\,SOO,!,NH2,@3,\,SOO,!,NH2,@4,\,/Cl,60~dl,/Cl,!,Cl") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Enrofloxacin","MW:359.401", - ": <30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O,@1,\,|,?6,1:N,4:N,4:/!") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Fenitrothion","MW:277.23", - ": <-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,3:/_,2:/NO2") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Fipronil","MW:437.2", - ": <30, Ph,{2,4}:/Cl,6:/CF3,@3,\,|,?5,{2,4}=dl,{1,2}:N,3:/CN,5:/NH2, ", - ": @-2,\,S,//O,!,CF3 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Flumequine","MW:261.225", - ": <30,Ph,3=?6,(2,7)=?6[4],9=dl,7:N,6:/F,9:/COOH,10://O,13:/_") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Imazalil","MW:297.2", - ": <-30,!2,O,!2,!~dr,@1,60,|,?5,{2,4}=dl,{1,3}:N,@$2,\,|,Ph,{4,6}:/Cl") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Imidacloprid","MW:255.662", - ": <30,Ph,1:N,6:/Cl,@3,\,!,|,?5,2=dl,1:N,3:N,2:/'(NH,!,NO2)") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Kresoxim-Methyl","MW:313.348", - ": <30,Ph,@3,\,/COO!,!~dr,N,!,O,!,@4,\,!,O,!,Ph,-1:/_") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Nalidixic acid","MW:232.239", - ": <30,Ph,3=?6,9=dl,5:N,6:/_,7://O,8:/COOH,10:N!2") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Oryzalin","MW:346.4", - ": <30,Ph,{1,3}:/NO2,@5,\,SOO,!,NH2,@2,\,/!2,N,!3") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Oxadiazon","MW:345.2", - ": <30,Ph,{4,6}:/Cl,1:/O!?!,@3,\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??!") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Oxadixyl","MW:278.3", - ": <30,Ph,{2,4}:/_,@3,\,N,!1,//O,!2,O,!,@7,\,|,?5,1:N,2:O,5://O") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Oxyfluorfen","MW:361.701", - ": <30,Ph,6:/CF3,4:/Cl,@3,\,O,!,Ph,-3:/NO2,@-4,\,O,!2") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Sulfadimidine","MW:278.33", - ": <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,4}:N,{3,5}:/_") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Sulfamerazine","MW:264.303", - ": <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,6}:N,3:/_") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Sulfadoxine","MW:310.328", - ": <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{4,6}:N,{2,3}:/O!") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Sulfamethoxazole","MW:253.276", - ": <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,?5,{2,5}=dl,4:O,5:N,3:/_") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Thiamethoxam","MW:291.71", - ": <30,?6,4:N,2:O,6:N!,5://'(N,!,NO2),@4,\,!,|,?5,{1,3}=dl,3:N,5:S,4:/Cl") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Thiamphenicol","MW:355", - ": <30,Ph,@1,\,SOO,!,@4,\,/OH,!,/!OH,!`1.1,NH,!`1.1,//O,!,/Cl,!,Cl") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Pyridaphenthion","MW:340.334", - ": <30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,?6,{1,5}=dl,{2,3}:N,4://O,3:/Ph") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Permethrin","MW:391.288", - ": <-30,?3,2^-35:*/_,2^35:/*_,1:/'(!!,/Cl,!,Cl), ", - ": @3,\,//O,!,O,!2,|,Ph,@3,\,O,-60,Ph ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Isoprothiolane","MW:290.392", - ": <-30,!,?!,O,!,//O,!,//'(?5,2:S,5:S),!,//O,!,O,!,?!") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Oxine-Copper","MW:351.852", - ": Ph,4:N,5=Ph,@-4,\,O,-60,<90,Cu,-90,O,60,|,Ph,5=Ph,10:N,||, ", - ": @4,&12~vf,@23,&12~vf ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Tetraconazole","MW:372.145", - ": <-6,?5,{2,5}=dl, ", - ": {1,2,4}:N,@4,\,!3,O,!,/F^35,/F^-35,!,CF2,@7,\,|,Ph,{4,6}:/Cl ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Endosulfan","MW:406.904", - ": <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 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont; -%****************************************************************************** -beginfont("EN:Uniconazole-P","MW:291.779", - ": <30,Ph,6:/Cl,@3,\,!~dl,!,/OH,!,??!,@8,\,|,?5,{2,4}=dl,{1,2,4}:N") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Oxadiargyl","MW:341.19", - ": <30,Ph,{1,3}:/Cl,6:/'(O,!2,!!!),@4,\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??!") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Oxaziclomefone","MW:376.277", - ": <30,?6,6=dl,4:N,2:O,1:/_,5://O,6:/Ph,@4,\,??,!,|,Ph,{3,5}:/Cl") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Trimetoprim","MW:290.323", - ": <30,Ph,{1,5}:N,{2,6}:/NH2,@3,\,!,|,Ph,{3,4,5}:/O!") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Ciprofloxacin","MW:331.347", - ": <30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O,@1,\,|,?6,1:N,4:NH") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Danofloxacin","MW:357.385", - ": <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:*/_ ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Marbofloxacin","MW:362.361", - ": <30,Ph,3=?6,9=dl,(2,7)=?6[4],6:/F,7:N,11:O,9:/COOH,10://O,13:N!, ", - ": @1,\,|,?6,1:N,4:N! ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Ofloxacin","MW:361.373", - ": <30,Ph,3=?6,(2,7)=?6[4],9=dl,7:N,11:O,6:/F,9:/COOH,10://O,13:/_, ", - ": @1,\,|,?6,{1,4}:N,4:/_ ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Ormetoprim","MW:274.324", - ": <30,Ph,{1,5}:N,{2,6}:/NH2,@3,\,!,|,Ph,2:/_,{4,5}:/O!") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Amoxicillin","MW:365.4042", - ": <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 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Ampicillin","MW:349.405", - ": <45,?4,-3=?5,2:N,7:S, ", - ": 3^45:/*H,1://O^15,5:/*COOH^-18,6:??, ", - ": @4,*\^15,NH,!,//O,!,/*NH2,!,Ph ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Benzyl-Penicillin","MW:334.4", - ": <45,?4,-3=?5,2:N,7:S, ", - ": 3^45:/*H,1://O^15,5:/*COOH^-18,6:??, ", - ": @4,*\^15,NH,!,//O,!,!,Ph ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Mecillinam","MW:325.4264", - ": <45,?4,-3=?5,2:N,7:S, ", - ": 3^45:/*H,1://O^15,5:/*COOH^-18,6:??, ", - ": @4,*\^15,N,!!,!,?7,-7:N ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Nafcillin","MW:414.4748", - ": <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 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Oxacillin","MW:401.4363", - ": <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 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Cloxacillin","MW:435.8813", - ": <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 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Dicloxacillin","MW:470.3264", - ": <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 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Cefalexin","MW:347.3889", - ": <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 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Cefalonium","MW:458.5107", - ": <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 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Cefazorin","MW:454.51", - ": <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 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Cefquinome","MW:528.6", - ": <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 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Ceftiofur","MW:523.5626", - ": <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 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Cefuroxime","MW:424.3852") - MC(<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) -endfont -%****************************************************************************** -beginfont("EN:Apramycin","MW:539.58") - MC(<30,?6,-4=?6,{2,10}:O, - @1,\*,O,60~zb,?6, - @9,\*,O,-60~zb,?6,-5:O, - {7,13,-2}:*/OH,{14,-1}:/*OH,{15,17}:*/NH2,{6,-3}:/*NH2,8:*/NH!>vt, - -4:*/!OH,3:/*H^-60`.75,4:*/H^60`.75) -endfont -%****************************************************************************** -beginfont("EN:Gentamycin","MW:477.596") - MC(<-30,?6, - @1,\*,O,0~zb,?6,-5:O,@5,\*,O,0~zb,?6,-5:O, - {2,4}:*/NH2,20:/*NH2,6:*/OH, - 11:*/OH^-35,11:/*_^35,12:*/NH!,13:/*OH,17:/'(*/_,!NH!)) -endfont -%****************************************************************************** -beginfont("EN:Kanamycin","MW:484.499") - MC(<-30,?6, - @1,\*,O,0~zb,?6,-5:O, - @5,\,O,0,?6,-5:O, - {2,4,12}:*/NH2,{6,19}:*/OH,{11,13,18,20}:/*OH,10:*/!OH,17:*/!NH2) -endfont -%****************************************************************************** -beginfont("EN:DihydroStreptmycin","MW:583.574") - MC(<54,?5,3:O,4:/*_,5:/!OH^-48,5:/*OH^35, - @1,\*,O,-24~wb,?6,-5:O, - @2,*\,O,24~zb,?6, - {10,15}:*/OH,{11,16,18}:/*OH,9:/*!OH,12:*/NH!, - @17,*\^-18,NH,!,//NH,!,NH2, - @19,*\,NH,!,//NH,!,NH2) -endfont -%****************************************************************************** -beginfont("EN:Fradiomycin","MW:614.644") - MC(<30,?6,3:O,2:/*!NH2,1:*/OH,6:/*OH,5:*/NH2, - @4,*\,O,!~wb,?6,{-3,-5^15}:/*NH2,-2:*/OH^-15, - @-1,\*,O,-72~wb,?5,-4:O,-1:/*OH>vt,-3:*/!OH>vt, - @-2,\*^-24,O,-60~zb,?6,-5:O,-1:/*NH2,-2:*/OH,-3:/*OH,-4:/*!NH2>60) -endfont -%****************************************************************************** -beginfont("EN:Streptmycin","MW:581.574") - MC(<54,?5,3:O,4:/*_,5:/OH^35, - @1,\*,O,-24~wb,?6,-5:O, - @2,*\,O,24~zb,?6, - @5,\^-48,!!,O,{10,15}:*/OH,{11,16,18}:/*OH,9:/*!OH,12:*/NH!, - @17,*\^-18,NH,!,//NH,!,NH2, - @19,*\,NH,!,//NH,!,NH2) -endfont -%****************************************************************************** -beginfont("EN:Neospiramycin","MW:698.9") - MC(<-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:/*O!>vt, - @-6,\*,O,!~wb,?6`.7,-5:O,-3:/*N?!,-4:*/_, - @7,\*,O,0~wb,?6`.7,-5:O,-2:*/N?!,-1:/*OH,-4:*/_,-3:/*OH, - @8,\*,!,!!,O) -endfont -%****************************************************************************** -beginfont("EN:Emamectine","MW:886.133") - MC(<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, - {-1,-3,-7}=dl,(-11,-10)=?6[4],@-2,?6,-6=wf,-1=zb,-5=dl, - {-1,-6}:O,-3:*/_,@-2,\,*/_,!2, - 17:/_,19:/*_,@18,\,O,!,?6`.8,-1:O,-2:*/_,-4:*/O!, - @-3,\,O,60,?6`.8,-5:O,-4:*/_,-3:/*NH!,-2:*/O!) -endfont -%****************************************************************************** -beginfont("EN:Spinosad","MW:731.968", - ": <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, ", - ": {-1^35}:*/H,{-2^-60}:/*H,-2=?5, ", - ": 2:O,{3^25,7^-25}://O,1:/!, ", - ": @-2,\~zf,O,66,?6`.8,-1:O,-2:/_,{-3,-4,-5}:/O!, ", - ": 8~wf:/Me,5^-65~wf:/H, ", - ": @9,\~zf,O,!,|,?6`.8,2:O,3:/_,-3:/N?! ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Spiramycin","MW:843.1", - ": <-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, ", - ": @-6,\*^-30,O,!~wb,?6`.7,-5:O,-3:/*N?!,-4:*/_, ", - ": @7,\*,O,0~wb,?6`.7,-5:O,-2:*/N?!,-1:/*OH,-4:*/_, ", - ": @-3,\*`1,O,60~wb`1.5,?6`.7,-5:O,{-2^35,-3}:*/OH,{-2^-35,-4}:/*_, ", - ": @8,\*,!,!!,O ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Natamycin","MW:665.733", - ": <-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[4],##, ", - ": {2,4,6,8,20}=dl,11=zb,23:O,-2:/*OH,-3:*/COOH, ", - ": 18=?3,-1=wb,-2=wf,-1:O,22://O,24:*/_,{14^60,16}:*/OH, ", - ": @10,*\,O,90,?6`.8,-3:*/OH,-5:/*OH,-4:/*NH2,-1:O,-2:/*_ ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Tylocin","MW:916.10", - ": <-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:/_, ", - ": @-1,*\,-60,O,0~wb,?6`.7,-5:O,-3:/*OH,-4:*/_,{-1,-2}:/*O!, ", - ": @7,\*,O,0~wb,?6`.7,-5:O,-2:*/N?!,-1:/*OH,-4:*/_, ", - ": @-3,\*`1,O,60~wb`1.5,?6`.7,-5:O,{-2^35,-3}:*/OH,{-2^-35,-4}:/*_, ", - ": @8,\*,!,!!,O ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Tilmicosin","MW:869.133", - ": <-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:/_, ", - ": @-1,*\,-60,O,0~zb,?6`.7,-5:O,{-1,-2}:*/O!,-3:*/OH,-4:/*_, ", - ": @7,\*,O,0,?6`.7,-5:O,-2:*/N?!,{-1,-3}:/*OH,-4:*/_, ", - ": @8,\*,!2,?6`.7,-6:N,{-2,-4}:*/_ ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Chlortetracyclin","MW:478.88", - ": <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 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Oxytetracyclin","MW:460.434", - ": <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 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Tetracyclin","MW:444.435", - ": <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 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Doxycyclin","MW:444.43", - ": <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 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Tiamulin","MW:493.74", - ": <-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 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Rifampicin","MW:822.94", - ": <30,Ph,6:/_^30,5:/OH,|,-6=?5,1:O,3://O,2:/*_^60, ", - ": |,-8=?6,{2,4}=dl,{1,4}:/OH, ", - ": #1,@-2,\,NH,60,//O,-60,/_,60~dl,60,60~dl,-60, ", - ": */_,60,/*OH,-60,/*_,60,/*OH,60,*/_^30,-60, ", - ": 60,/*_^30,-53,66,-53~dl,66`1.2,O,##,&($8), ", - ": -4:/*O!,@-6,-30,O,!,//O,!,@$11,\,!!,N,!,|,?6,1:N,4:N! ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Trenbolone","MW:270.37", - ": <30,?6,{3,10}=?6,13=?5,{2,11,15}=dl, ", - ": 1://O,12:*/_^60,-1:/*OH,9:*/H^60,11:/*H^-60 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Luciferin","MW:280.33", - ": <30,Ph,3=?5,@8,\,?5,{9,16}=dl,{9,14}:N,{7,11}:S,1:/OH,-2:*/COOH") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Chlorophyll a","MW:893.509", - ": <-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, ", - ": {4,11,17,23}:N,{1~zf,9,15,21}:/_,14:/!,20:/!!,25:/*COO!,26://O, ", - ": @2,*\^-6,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_ ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Quercetin","MW:302.24", - ": <30,Ph,3=?6,@9,\,Ph,9=dl,10:O,7://O,{2,6,8,13,14}:/OH") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Limonin","MW:470.518", - ": <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:??,{1^60,5^180,16^60}:/*H, ", - ": @14,\*,|,?5,{1,4}=dl,3:O ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Cromolyn","MW:468.37", - ": <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 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Emetine","MW:480.649", - ": <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! ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Acronycine","MW:321.376", - ": <30,Ph,|,-4=?6,1:N!,4://O,-3=Ph2,-1:/O!,|,-4=?6,2=dl,4:O,3:??") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Piperine","MW:285.343", - ": <30,Ph,|,-1=?5,{1,3}:O,@$4,\,!!,!,!!,!,//O,!,|,?6,1:N") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Febrifugine","MW:301.346", - ": <30,Ph,|,-4=?6,2=dl,{1,3}:N,4://O,@$9,\,!,//O,!,!~zf,|,?6,2:NH,-1:*/OH") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Mitomycine C","MW:334.332", - ": <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 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Podophyllotoxin","MW:414.41", - ": <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~wf^-60,12~zf^60}:/H ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont; -%****************************************************************************** -beginfont("EN:Warfarin","MW:308.333", - ": <30,Ph,3=?6,8=dl,10:O,7:/OH,9://O,@8,\,/Ph`1,60,!,//O,!") - if check(mc)=0: MC(scantokens(mc)) fi -endfont; -%****************************************************************************** -beginfont("EN:Genistein","MW:270.24", - ": <30,Ph,3=?6,9=dl,10:O,{2,6}:/OH,7://O,@8,\,Ph,-3:/OH") - if check(mc)=0: MC(scantokens(mc)) fi -endfont; -%****************************************************************************** -beginfont("EN:Baicalein","MW:270.24", - ": <30,Ph,3=?6,9=dl,10:O,{1,2,6}:/OH,7://O,@8,\,Ph") - if check(mc)=0: MC(scantokens(mc)) fi -endfont; -%****************************************************************************** -beginfont("EN:Reserpine","MW:608.688", - ": <54,Ph,-4=?5,-2=?6,-4=?6,-3=?6,9=dl,11:N,7:NH,10:*/H^-60, ", - ": {15^-60,16^60}:/*H, ", - ": @20,*\,O,!,//O,!,Ph,{-2,-3,-4}:/O!,{1,19~zf>rl}:/O!,18:*/COO!>lr ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont; -%****************************************************************************** -beginfont("EN:Rotenone","MW:394.423", - ": <-60,?5,{-3,-2,-3,-4}=?6,{7,9,-2,-4}=dl,{3,17}=dr, ", - ": {2,13,16}:O,10://O,{11^-60,12^60}:*/H,{-2,-3}:/O!,@1,*\,/_,!! ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont; -%****************************************************************************** -beginfont("EN:Pyrethrin I","MW:328.452", - ": <30,?3,{3^35~wf,3^-35~zf}:/_,@1,*\,!!,?!, ", - ": @2,\*,//O,!,O,-36~zb,|,?5,-2=dl,-1:/_,-3://O,@-2,\,!4,{-1,-3}=dl ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont; -%****************************************************************************** -beginfont("EN:Oseltamivir","MW:312.40", - ": <30,?6,3=dl,6:*/NH2,@1,\*,NH,!,//O,!,@2,*\,O,!,/!,!2,@4,\,//O,!,O,!2") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("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 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Mevastatin","MW:390.52", - ": <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 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Sesamine","MW:354.35", - ": <54,?5,1=?5,{4,7}:O,{1^-54,2^54}:*/H,{5,8}:*/'(Ph,4=?5,7:O,9:O)^-12") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Morphine","MW:285.343", - ": <30,Ph,2=?6,-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 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Quinine","MW:324.424", - ": <30,Ph,3=Ph,7:N,6:/O!, ", - ": @10,\,*/OH,/H~zf^-60,!,|,?6,2:N,1:*/H^60,@4,*\,!!,@2,165~zf,60,&5~zb ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Atoropin","MW:289.375", - ": <30,O,!,//O,!,!,Ph, ", - ": @$1,\~zb^-60,|,?7`1.1,@6,*\^190`1.25,N!,&3~wb,$3:/!OH~wv ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Colchicine","MW:399.443", - ": <30,Ph,{1,2,6}:/O!,-4=?7,-5=?7,{-1,-4,-6}=dl,-2://O,-3:/O!,9:/NHCO!") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Lycorine","MW:287.315", - ": <30,Ph,-4=?6,-2=?6,6=?5,(9,12)=?5[3],13=dl,8:N,{15,17}:O, ", - ": 9:/*H^180,10:*/H^60,13:*/OH,14:/*OH ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Ibotenic acid","MW:158.113", - ": <18,?5,4=dl,3:O,2:NH,1://O,@4,-24,/NH2,!,COOH") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:illudin S","MW:264.3", - ": <30,?6,3=?5,6:**?3,{4,7}=dl,2://O,5:/_, ", - ": {1^35,8^35}:*/_,1:/*OH^-35,9:*/OH,8:/*!OH^-35 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Muscarine","MW:174.26", - ": <18,?5,2:O,1:*/_,5:/*OH,@3,*\,48,N,??,p_^180,!") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Psilocybin","MW:284.248", - ": <30,Ph,3=?5,8=dl,9:NH,@2,\,O,-60,P,//O^-45,/OH^45,90,OH,@7,\,!,-60,N?!") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Tetrodotoxine","MW:319.27", - ": #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,{2,6^180}:NH ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont -%****************************************************************************** -beginfont("EN:Aflatoxin B1","MW:312.27", - ": <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 ") - if check(mc)=0: MC(scantokens(mc)) fi -endfont +for i=6 upto 155: % No.6 - No.155 + beginfont("f:mcf_data_base","t:n","v:0") % v:0 no selection + if check(mc)=0: MC(scantokens(mc)) fi + endfont +endfor %****************************************************************************** bye 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 a0c768a271a..9ea4f8d046b 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 bd8347527ab..5d1dfa40e25 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2021.03.21 +% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2021.04.04 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \documentclass[a4paper]{article} \usepackage{graphicx} @@ -8,14 +8,7 @@ \edef\jobname{mcf_exa_soc}% \usepackage{mcf_setup} %-------------------------------- -%%%%\pdfpkresolution=1200 -%-------------------------------- -\edef\f@ext{pk}% **** for proof print (fast) -%%%%\edef\f@ext{mps}% **** for final print (it takes long time) -%-------------------------------- -%%%%\edef\fext{png}% -%%%%\edef\fext{svg}% -%%%%\edef\fext{eps}% +\edef\f@ext{mps}% %-------------------------------- \pagestyle{empty} \topmargin=-24mm @@ -43,8 +36,8 @@ Author : Akira Yamaji \quad Date : \today \\ Located at : http://www.ctan.org/pkg/mcf2graph \vspace{3mm} \\ \end{center} -{\small ** FM:Molecular formula calculated by mcf2graph \quad - ** MW:Molecular weight calculated by mcf2graph} \vspace{3mm} \\ +{\small ** use molecular data base file 'mcf\_data\_base.mcf' + \vspace{3mm} \\ %------------------------------------------------------------------------ \noindent% \openin\@auxf=\jobname-info.aux% @@ -62,9 +55,7 @@ \ifx\f@ext\@pk{\font\@font=\jobname\@font\char\f@num}% \else% \edef\f@file{\jobname-\z@num\f@num.\f@ext}% - \setbox\f@box=\hbox{\font\@font=\jobname\@font\char\f@num}% - \includegraphics[width=\wd\f@box,height=\ht\f@box]{\f@file}% -%%%% \includegraphics{\f@file}% + \includegraphics{\f@file}% \fi% }% }% diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf index 74652a2e7b4..871a24aea18 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf @@ -1,8 +1,9 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2021.03.21 +% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2021.04.04 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -input mcf2graph.mf; %% it must be version 4.61 -message "mcf_man_soc 2021.03.21"; message ""; +input mcf2graph.mf; %% it must be version 4.62 +% ** use data base file 'mcf_data_base.mcf' +message "mcf_man_soc 2021.04.04"; message ""; %------------------------------------------------------------------------ sw_mframe:=0; sw_expand:=0; @@ -1249,11 +1250,7 @@ beginfont("EN:?6") endfont defaultsize:=save_defaultsize; %*************************************************************************** -beginfont("EN:Luciferin","MW:280.33", - %--------------------------------------- - ": <30,Ph,3=?5,@8,\,?5,{9,16}=dl, ", - ": {9,14}:N,{7,11}:S,1:/OH,-2:*/COOH ") - %--------------------------------------- +beginfont("f:mcf_data_base","t:EN","v:Luciferin") fsize:=(50mm,15mm); if check(mc)=0: MC(scantokens(mc)) fi endfont 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 d6af77d6254..536e4cc0f4c 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 e41355ff48b..6356d340940 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format manual by Akira Yamaji 2021.03.21 +% Molecular Coding Format manual by Akira Yamaji 2021.04.04 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \documentclass[a4paper]{article} \usepackage[pdftex]{graphicx} @@ -12,8 +12,8 @@ %---------------------------------------------------------------------------- %%%%\pdfpkresolution=1200 %---------------------------------------------------------------------------- -%%%%\edef\fext{pk}% **** for proof print (fast) -\edef\fext{mps}% **** for final print (it takes long time) +\edef\fext{pk}% **** for proof print (fast) +%%%%\edef\fext{mps}% **** for final print (it takes long time) %---------------------------------------------------------------------------- %%%%\edef\fext{png}% %%%%\edef\fext{svg}% @@ -1374,12 +1374,10 @@ endfont \subsection{Luciferin} \index{check()}% \begin{verbatim} -beginfont("EN:Luciferin","MW:280.33", - %------------------------------------- - ": <30,Ph,3=?5,@8,\,?5,{9,16}=dl, ", - ": {9,14}:N,{7,11}:S,1:/OH,-2:*/COOH ") - %------------------------------------- - fsize:=(50mm,20mm); +(use data base file 'mcf_data_base') +beginfont("f:mcf_data_base", + "t:EN","v:Luciferin") + fsize:=(50mm,15mm); if check(mc)=0: MC(scantokens(mc)) fi endfont \end{verbatim} @@ -1469,33 +1467,31 @@ endfont %------------------------------------------------------------------------ \onecolumn \section{Example to use mcf2graph} -\subsection{Molecular definition file} +\subsection{Metafont/Metapost souce file} \index{mcf2graph.mf}% \index{sw\_aux\_out}% +\index{sw\_file\_open}% \index{tag}% \index{var}% \begin{verbatim} %------------------------------------------------------------------------- -input mcf2graph.mf; % input macro +input mcf2graph.mf; > input main macro %------------------------------------------------------------------------- -sw_aux_out:=1; % aux(information) file output on > Global setting +sw_aux_out:=1; % aux(information) file output on > global setting fsize:=(60mm,40mm); % (font width,font height) > -tag1:="F"; > AUX file table -tag2:="C"; > -tag3:="mw"; > -tag4:="fm"; > -%%%% sw_rep_out:=1; > Report output +tag1:="J"; > jobname +tag2:="C"; > char No +tag3:="mw"; % calculated molecular weight > +tag4:="fm"; % calculated molecular formula > +%%%% sw_rep_out:=1; > report output %%%% sw_mol_out:=1; > MOL file output outputformat:="png"; hppp:=vppp:=0.1; > PNG output outputtemplate:="%j-%3c.png"; > %------------------------------------------------------------------------- -beginfont("EN:Ampicillin","MW:349.405", > information - %---------------------------------------- > - ": <45,?4,-3=?5,2:N,7:S, ", > mc1 - ": 3^45:/*H,1://O^15,5:/*COOH^-18,6:??, ", > mc2 - ": @4,*\^15,NH,!,//O,!,/*NH2,!,Ph ") > mc3 - %---------------------------------------- > - if check(mc)=0: MC(scantokens(mc)) fi > mc=mc1&mc2&mc3 +beginfont("EN:Ampicillin","MW:349.405") > information + MC(<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) > endfont > end font %------------------------------------------------------------------------ beginfont("EN:Cholesterol","MW:386.65", >information @@ -1507,37 +1503,101 @@ beginfont("EN:Cholesterol","MW:386.65", >information %---------------------------------------- > if check(mc)=0: MC(scantokens(mc)) fi > mc=mc1 - mc4 endfont > end font -%------------------------------------------------------------------------ -beginfont("EN:Limonin", > information - %----------------------------------------- > - ": <30,?6,{-3,-4}=?6, ", > mc1 - ": -5=?3,-2=wf,-1=wb,6=?5,-4=?6,-5=wf, ", > mc2 - ": {13,15,17,20}:O,{3,12,21}://O, ", > mc3 - ": {4~wf^60,8~zf^60,18^35,18^-35}:/_, ", > mc4 - ": {1^60,5^180,16^60}:/*H, ", > mc5 - ": @14,\*,|,?5,{1,4}=dl,3:O) ") > mc6 - %----------------------------------------- > - if check(mc)=0: MC(scantokens(mc)) fi > mc=mc1 - mc6 -endfont > end font -%------------------------------------------------------------------------ -beginfont("EN:beta-carotene", > information - %------------------------------------------ > - ": <30,?6,3=dl,{3,5^35,5^-35}:/_, ", > mc1 - ": @4,\,|,!18,{1,3,5,7,9,11,13,15,17}=dr, ", > mc2 - ": {3,7,12,16}:/_, ", > mc3 - ": |,?6,6=dl,2:??,6:/_) ") > mc4 - %------------------------------------------ > - if check(mc)=0: MC(scantokens(mc)) fi > mc=mc1 - mc4 -endfont > end font -%------------------------------------------------------------------------ +%------------------------------------------------------------------------------ +beginfont("f:mcf_data_base","t:EN","v:Adenine") > from mcf_data_base.mcf + if check(mc)=0: MC(scantokens(mc)) fi > select EN="Adenine" +endfont > +%------------------------------------------------------------------------------ +beginfont("f:mcf_data_base","t:EN","v:Guanine") > from mcf_data_base.mcf + if check(mc)=0: MC(scantokens(mc)) fi > select EN="Guanine" +endfont +%------------------------------------------------------------------------------ +beginfont("f:mcf_data_base","t:EN","v:Cytosine") > from mcf_data_base.mcf + if check(mc)=0: MC(scantokens(mc)) fi > select EN="Cytosine" +endfont > +%------------------------------------------------------------------------------ +sw_file_open:=1; > keep file open **default sw_file_open=0 +%------------------------------------------------------------------------------ +beginfont("f:mcf_data_base","t:n","v:4") > from mcf_data_base.mcf + if check(mc)=0: MC(scantokens(mc)) fi > v:4 select No.4 +endfont > +%------------------------------------------------------------------------------ +for i=5 upto 155: > from mcf_data_base.mcf + beginfont("f:mcf_data_base","t:n","v:0") > v:0 no selection + if check(mc)=0: MC(scantokens(mc)) fi > No.5 - No.155 + endfont > +endfor > +%------------------------------------------------------------------------------ bye \end{verbatim} %------------------------------------------------------------------------ \noindent% \newpage +\subsection{Molecular data base file} +\begin{verbatim} +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% molecular data base file mcf_data_base.mcf by Akira Yamaji 2021.04.04 +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +% tag1:var1;tag2:var2;tag3:var3 .... +% first character of line '%' comment out +% first character of line '+' begin molecular definition +% first character of line '-' end molecular definition +%--------------------------------------------------------------------------- +EN:Cytosine;MW:111.10 ++ +<30,?6,{4,6}=dl,4:N,3://O,2:NH,5:/NH2 +---------------------------------------------------------------------------- +EN:Thymine;MW:126.11 ++ +<30,?6,3=dl,{2,6}:NH,{1,5}://O,4:/_ +---------------------------------------------------------------------------- +EN:Uracil;MW:112.09 ++ +<30,?6,6=dl,{3,5}://O,{2,4}:NH +---------------------------------------------------------------------------- +EN:Geraniol;MW:154.25 ++ +<30,!8,OH,{2,6}=dr,{2,6}:/_ +---------------------------------------------------------------------------- +EN:Limonene;MW:136.24 ++ +<30,?6,2=dl,2:/_,@5,*\,/_,!! +---------------------------------------------------------------------------- +EN:l-Menthol;MW:156.27 ++ +<30,?6,2:/*?!,5:*/_,3:*/OH +---------------------------------------------------------------------------- +EN:Vanillin;MW:152.15 ++ +<30,Ph,2:/OH,3:/O!,5:/CHO ++---------------------------------------------------------------------------- +EN:Allicin;MW:162.28 ++ +<-30,!!,!2,SO,!,S,!2,!! +---------------------------------------------------------------------------- +EN:Stearic acid;MW:284.48; ++ +<30,!17,COOH +---------------------------------------------------------------------------- +EN:Linoleic acid;MW:280.45 ++ +<30,!5,-30,-30,!,-30,-30,!7,COOH,{6,9}=dr +---------------------------------------------------------------------------- +EN:Sphingosine;MW:299.50 ++ +<30,!18,OH,14=dr,-3:*/OH,-2:/*NH2 +---------------------------------------------------------------------------- +EN:Tocopherol;MW:430.717 ++ +<30,Ph,3=?6,7:O,{1,2,5}:/_,8:/*_^60,6:/OH,@8,\,|,!12,{4,8}:/*_,12:/_ +---------------------------------------------------------------------------- +\end{verbatim} +%------------------------------------------------------------------------ +\noindent% +\newpage \subsection{Information auxfile output} \paragraph{(Insert option parameter setting)} -\index{F}% +\index{J}% \index{C}% \index{NO}% \index{MW}% @@ -1570,7 +1630,7 @@ beginfont("EN:beta-Carotene") .... endfont \end{verbatim} \paragraph{(Setting)} \begin{verbatim} -tag1:="F"; tag2:="C"; tag3:="mw"; tag4:="fm"; tag5:="EN"; +tag1:="J"; tag2:="C"; tag3:="mw"; tag4:="fm"; tag5:="EN"; \end{verbatim} \paragraph{(Output)} \index{aux\_delimiter}% @@ -1596,7 +1656,7 @@ F:mcf_exa_soc/C:4/mw:536.8722/fm:C40H56/EN:beta-Carotene \end{verbatim} \paragraph{(Tag)} \begin{verbatim} -F : filename +J : jobname C : char number NO : serial number EN : english name @@ -1820,15 +1880,15 @@ endfont; %-------------------------------------------------------------------- \begin{document} \unitlength=1mm% -\INFO{F:mcf_man_soc,C:141,NO:1,mw:349.40462,fm:C16H19N3O4S,EN:Ampicillin}% -\INFO{F:mcf_man_soc,C:142,NO:2,mw:386.6532,fm:C27H46O,EN:Cholesterol}% +\INFO{J:mcf_man_soc,C:141,NO:1,mw:349.40462,fm:C16H19N3O4S,EN:Ampicillin}% +\INFO{J:mcf_man_soc,C:142,NO:2,mw:386.6532,fm:C27H46O,EN:Cholesterol}% \end{document} %-------------------------------------------------------------------- \end{verbatim}% %############################################################################ %------------------------------------------------------------------------ -\INFO{F:mcf_man_soc,C:141,NO:1,mw:349.40462,fm:C16H19N3O4S,EN:Ampicillin}% -\INFO{F:mcf_man_soc,C:142,NO:2,mw:386.6532,fm:C27H46O,EN:Cholesterol}% +\INFO{J:mcf_man_soc,C:141,NO:1,mw:349.40462,fm:C16H19N3O4S,EN:Ampicillin}% +\INFO{J:mcf_man_soc,C:142,NO:2,mw:386.6532,fm:C27H46O,EN:Cholesterol}% %------------------------------------------------------------------------ \texttt{\printindex} %------------------------------------------------------------------------ diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf Binary files differindex d0d5f833b6a..15f27386b68 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex index 3d31e5f4ed1..364d4b12f88 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex @@ -1,7 +1,8 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2021.03.21 +% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2021.04.04 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%%% mcf2graph.mf must be version 4.61 +% ** mcf2graph.mf must be version 4.62 +% ** use mcf_data_base.mcf \documentclass{article} %------------------------------------------------------------------------------ \usepackage{luamplib}% @@ -37,6 +38,7 @@ \section{MCF example} \noindent% %------------------------------------------------------------------------------------ + use molecular data base file 'mcf\_exa\_data.mcf'\\ {{\tt FM(C) :} molecular formula calculated by mcf2graph\\ {{\tt MW(C) :} molecular weight calculated by mcf2graph\\ {{\tt MW(D) :} molecular weight from literature data @@ -44,31 +46,21 @@ \subsection{Chlorophyll a} \noindent% \begin{verbatim} -beginfont("NO:1","EN:Chlorophyll a","MW:893.49", - %----------------------------------------------------------------------- - ": <54,#1,?5,{2,5}=dl,4:N,@3,\,54~dl,|,?5,{2,4}=dl,5:N, ", - ": @-2,\,54~dl,|,?5,2=dl,5:N,@-2,\~dl,54,|,?5,5=dl,5:N,@-2,\~dl,&$5, ", - ": @-1,24,/*COO!^15,72,//O,&$1,##,||, ", - ": {2,9,15,20~zf}:/_,8:/!,14:/!!, ", - ": @4,\`1.45,Mg,&17,@-1,&11~vb,@-1,&23~vb, ", - ": @21,-6~wf,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_ ") - %----------------------------------------------------------------------- - fsize:=(100mm,50mm); +beginfont("f:mcf_data_base","t:EN","v:Chlorophyll a") + fsize:=(100mm,45mm); if check(mc)=0: MC(scantokens(mc)) fi + ext( + defaultscale:=0.8; + label.lrt("FM(C): "&cal_FM,(0,h-5mm)); + label.lrt("MW(C): "&cal_MW,(0,h-9mm)); + label.lrt("MW(D): "&inf_MW,(0,h-13mm)); + ) endfont \end{verbatim} %------------------------------------------------------------------------------------ \begin{mplibcode} -beginfont("NO:1","EN:Chlorophyll a","MW:893.49", - %----------------------------------------------------------------------- - ": <54,#1,?5,{2,5}=dl,4:N,@3,\,54~dl,|,?5,{2,4}=dl,5:N, ", - ": @-2,\,54~dl,|,?5,2=dl,5:N,@-2,\~dl,54,|,?5,5=dl,5:N,@-2,\~dl,&$5, ", - ": @-1,24,/*COO!^15,72,//O,&$1,##,||, ", - ": {2,9,15,20~zf}:/_,8:/!,14:/!!, ", - ": @4,\`1.45,Mg,&17,@-1,&11~vb,@-1,&23~vb, ", - ": @21,-6~wf,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_ ") - %----------------------------------------------------------------------- - fsize:=(100mm,50mm); +beginfont("f:mcf_data_base","t:EN","v:Chlorophyll a") + fsize:=(100mm,45mm); if check(mc)=0: MC(scantokens(mc)) fi ext( defaultscale:=0.8; @@ -79,28 +71,24 @@ beginfont("NO:1","EN:Chlorophyll a","MW:893.49", endfont \end{mplibcode} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\subsection{Gibberellin A3} +\subsection{Okadaic acid} \noindent% \begin{verbatim} -beginfont("NO:4","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:*/_,{1,4}:*/H^60 ") - %-------------------------------------------------------- - fsize:=(120mm,30mm); +beginfont("f:mcf_data_base","t:EN","v:Okadaic acid") + fsize:=(150mm,35mm); if check(mc)=0: MC(scantokens(mc)) fi + ext( + defaultscale:=0.8; + label.lrt("FM(C): "&cal_FM,(0,h-5mm)); + label.lrt("MW(C): "&cal_MW,(0,h-9mm)); + label.lrt("MW(D): "&inf_MW,(0,h-13mm)); + ) endfont; \end{verbatim} %---------------------------------------------------------------------------- \begin{mplibcode} -beginfont("NO:4","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:*/_,{1,4}:*/H^60 ") - %-------------------------------------------------------- - fsize:=(120mm,30mm); +beginfont("f:mcf_data_base","t:EN","v:Okadaic acid") + fsize:=(150mm,35mm); if check(mc)=0: MC(scantokens(mc)) fi ext( defaultscale:=0.8; @@ -116,7 +104,7 @@ endfont; \noindent% %---------------------------------------------------------------------------- \begin{verbatim} -beginfont("NO:5","EN:Erythromycin","MW:733.93", +beginfont("EN:Erythromycin","MW:733.93", %------------------------------------------------------------------ ": <30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1, ", ": 14:O,13:/*Et,{1,9}://O,{2,10}:*/_,{4,6^-35,8,12^35}:/*_, ", @@ -124,13 +112,13 @@ beginfont("NO:5","EN:Erythromycin","MW:733.93", ": @$3,\*,O,30,|,?6`.7,2:O,{3,5^35}:/_,4:/OH,5^-35:/O!, ", ": @$5,\*^30`1.7,O,!,|,?6`.7,6:O,5:/_,2:/OH,3:/N?! ") %------------------------------------------------------------------ - fsize:=(120mm,35mm); + fsize:=(120mm,30mm); if check(mc)=0: MC(scantokens(mc)) fi endfont; \end{verbatim} %---------------------------------------------------------------------------- \begin{mplibcode} -beginfont("NO:5","EN:Erythromycin","MW:733.93", +beginfont("EN:Erythromycin","MW:733.93", %------------------------------------------------------------------ ": <30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1, ", ": 14:O,13:/*Et,{1,9}://O,{2,10}:*/_,{4,6^-35,8,12^35}:/*_, ", @@ -138,7 +126,7 @@ beginfont("NO:5","EN:Erythromycin","MW:733.93", ": @$3,\*,O,30,|,?6`.7,2:O,{3,5^35}:/_,4:/OH,5^-35:/O!, ", ": @$5,\*^30`1.7,O,!,|,?6`.7,6:O,5:/_,2:/OH,3:/N?! ") %------------------------------------------------------------------ - fsize:=(120mm,35mm); + fsize:=(120mm,30mm); if check(mc)=0: MC(scantokens(mc)) fi ext( defaultscale:=0.8; @@ -159,7 +147,7 @@ beginfont("EN:Paclitaxel","MW:853.918", ": @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:=(120mm,35mm); + fsize:=(120mm,30mm); if check(mc)=0: MC(scantokens(mc)) fi endfont \end{verbatim} @@ -172,7 +160,7 @@ beginfont("EN:Paclitaxel","MW:853.918", ": @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:=(120mm,35mm); + fsize:=(120mm,30mm); if check(mc)=0: MC(scantokens(mc)) fi ext( defaultscale:=0.8; @@ -217,30 +205,24 @@ endfont \noindent% %---------------------------------------------------------------------------- \begin{verbatim} -beginfont("NO:6","EN:Vancomycin","MW:1449.25"); -fsize:=(150mm,50mm); -MC(<-30,#1,!12,{1,3,12}=zf,7=wf,/H^-60,60,*/OH,60, +% extract from molecular data base file 'mcf_data_base.mcf' +EN:Vancomycin;MW:1449.25 ++ +<-30,#1,!12,{1,3,12}=zf,7=wf,/H^-60,60,*/OH,60, Ph,-4:/Cl,@-3,\,O,!,Ph,@-4,\,O,!,Ph,-1^15:/Cl,@-3,\,/*OH,*/H^-60,&1, @7,&26,@$1,60,//O,60,NH,60,/*H,*/COOH^180,-60, Ph,{-2,-4}:/OH,@-1,\,Ph,-5:/OH,@-2,&4,##, {3^40,6,9,12}://O,{2,5,8,11}:NH,{1,4^180}:*/H,{7^-60,10^60,14^60}:/*H, @10,*\^-60,60,//O,!,NH2,@13,*\,NH,!,//O,!,/??!,*/H^60,!~zf,NH,!, @23,\,O,!,|,?6`.7,2:O,3^10:/!OH,{4,5}:/OH, - @-1,\,O,!,|,?6`.7,6:O,{3^35,5}:/_,3^-35:/NH2,4:/OH) -endfont; + @-1,\,O,!,|,?6`.7,6:O,{3^35,5}:/_,3^-35:/NH2,4:/OH +------------------------------------------------------------------------------- \end{verbatim} %---------------------------------------------------------------------------- \begin{mplibcode} -beginfont("NO:6","EN:Vancomycin","MW:1449.25"); -fsize:=(150mm,45mm); -MC(<-30,#1,!12,{1,3,12}=zf,7=wf,/H^-60,60,*/OH,60, - Ph,-4:/Cl,@-3,\,O,!,Ph,@-4,\,O,!,Ph,-1^15:/Cl,@-3,\,/*OH,*/H^-60,&1, - @7,&26,@$1,60,//O,60,NH,60,/*H,*/COOH^180,-60, - Ph,{-2,-4}:/OH,@-1,\,Ph,-5:/OH,@-2,&4,##, - {3^40,6,9,12}://O,{2,5,8,11}:NH,{1,4^180}:*/H,{7^-60,10^60,14^60}:/*H, - @10,*\^-60,60,//O,!,NH2,@13,*\,NH,!,//O,!,/??!,*/H^60,!~zf,NH,!, - @23,\,O,!,|,?6`.7,2:O,3^10:/!OH,{4,5}:/OH, - @-1,\,O,!,|,?6`.7,6:O,{3^35,5}:/_,3^-35:/NH2,4:/OH) +beginfont("f:mcf_data_base","t:EN","v:Vancomycin") +fsize:=(150mm,40mm); + if check(mc)=0: MC(scantokens(mc)) fi ext( defaultscale:=0.8; label.lrt("FM(C): "&cal_FM,(0,h-4mm)); @@ -254,53 +236,38 @@ endfont; \noindent% %-------------------------------------------------------------------------------- \begin{verbatim} -beginfont("NO:7","EN:Maitotoxin","MW:3425.86") -fsize:=(170mm,70mm); -MC(<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, - @-2,\,?6,-3=?6,-3=?7,{-3,-3}=?6,-3=?8,-3=dl,{-5,-3,-3,-3}=?6, - {5,7,15,16,23,24,32,40,41,48,49,58,59,72,73,82,83,90,91,99, - 100,107,113,114,122,123,130,131,140,141,148,149}:O, - {1^60,2,26,28,29,51,54,61,63,68,75^60,78,109}:*/OH, - {11,20,35,45,52,55,65,69,86}:/*OH,{47,57,71}:/*H^60, - {3,8,13,17,21,33,38,42,56,70,84,92,101,106,111,128,138,142,146,150}:/*H^-60, - {4,14,22,34,39,43,81,89,98,102,116,121,125,129,133}:*/H^60, - {6,46,50,53,60,67,74}:*/H^-60, - {9,18,85,93,112,139,143,147}:*/_`1^60, - {80,88,97,115,120,124}:/*_`1^-60,108:*/_`1^-60, - @6,\,|,!11,60~dr,-60,60,OH,2:/*OH,{7,10}:*/OH,{1,3}:*/_,{8~zf,11~dm,12}:/_, - @6,\,O,30,SOO,30,"O{Na}", - @36,-45~zf,O,30,SOO,30,"O{Na}", - @150,\,|,!7,{1,2}:/*OH,4:*/_,5:/*_,7=dl) -endfont +% extract from molecular data base file 'mcf_data_base.mcf' +EN:Maitotoxin;MW:3425.86 ++ +<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, + @-2,\,?6,-3=?6,-3=?7,{-3,-3}=?6,-3=?8,-3=dl,{-5,-3,-3,-3}=?6, + {5,7,15,16,23,24,32,40,41,48,49,58,59,72,73,82,83,90,91,99, + 100,107,113,114,122,123,130,131,140,141,148,149}:O, + {1^60,2,26,28,29,51,54,61,63,68,75^60,78,109}:*/OH, + {11,20,35,45,52,55,65,69,86}:/*OH,{47,57,71}:/*H^60, + {3,8,13,17,21,33,38,42,56,70,84,92,101,106,111,128,138,142,146,150}:/*H^-60, + {4,14,22,34,39,43,81,89,98,102,116,121,125,129,133}:*/H^60, + {6,46,50,53,60,67,74}:*/H^-60, + {9,18,85,93,112,139,143,147}:*/_`1^60, + {80,88,97,115,120,124}:/*_`1^-60,108:*/_`1^-60, + @$6,\,|,!11,60~dr,-60,60,OH,2:/*OH,{7,10}:*/OH,{1,3}:*/_,{8~zf,11~dm,12}:/_, + @6,\,O,30,SOO,30,"O{Na}", + @$36,-45~zf,O,30,SOO,30,"O{Na}", + @$150,\,|,!7,{1,2}:/*OH,4:*/_,5:/*_,7=dl +------------------------------------------------------------------------------- \end{verbatim} %-------------------------------------------------------------------------------- \begin{mplibcode} -fsize:=(170mm,60mm); -beginfont("NO:7","EN:Maitotoxin","MW:3425.86") -MC(<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, - @-2,\,?6,-3=?6,-3=?7,{-3,-3}=?6,-3=?8,-3=dl,{-5,-3,-3,-3}=?6, - {5,7,15,16,23,24,32,40,41,48,49,58,59,72,73,82,83,90,91,99, - 100,107,113,114,122,123,130,131,140,141,148,149}:O, - {1^60,2,26,28,29,51,54,61,63,68,75^60,78,109}:*/OH, - {11,20,35,45,52,55,65,69,86}:/*OH,{47,57,71}:/*H^60, - {3,8,13,17,21,33,38,42,56,70,84,92,101,106,111,128,138,142,146,150}:/*H^-60, - {4,14,22,34,39,43,81,89,98,102,116,121,125,129,133}:*/H^60, - {6,46,50,53,60,67,74}:*/H^-60, - {9,18,85,93,112,139,143,147}:*/_`1^60, - {80,88,97,115,120,124}:/*_`1^-60,108:*/_`1^-60, - @$6,\,|,!11,60~dr,-60,60,OH,2:/*OH,{7,10}:*/OH,{1,3}:*/_,{8~zf,11~dm,12}:/_, - @6,\,O,30,SOO,30,"O{Na}", - @$36,-45~zf,O,30,SOO,30,"O{Na}", - @$150,\,|,!7,{1,2}:/*OH,4:*/_,5:/*_,7=dl - ) - ext( - defaultscale:=0.8; - label.lrt("FM(C): "&cal_FM,(0,.8h-5mm)); - label.lrt("MW(C): "&cal_MW,(0,.8h-9mm)); - label.lrt("MW(D): "&inf_MW,(0,.8h-13mm)); - ) +beginfont("f:mcf_data_base","t:EN","v:Maitotoxin") + fsize:=(170mm,55mm); + if check(mc)=0: MC(scantokens(mc)) fi + ext( + defaultscale:=0.8; + label.lrt("FM(C): "&cal_FM,(0,.8h-5mm)); + label.lrt("MW(C): "&cal_MW,(0,.8h-9mm)); + label.lrt("MW(D): "&inf_MW,(0,.8h-13mm)); + ) endfont \end{mplibcode} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf index 350a3e973c5..2388b2f2780 100644 --- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf +++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% mcf2graph ver 4.61 Copyright (c) 2013-2021 Akira Yamaji +% mcf2graph ver 4.62 Copyright (c) 2013-2021 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, @@ -33,11 +33,12 @@ % Set output report : mpost -s ahlength=3 FILENAME % Set output MOL(V2000) : mpost -s ahlength=5 FILENAME % Set output MOL(V3000) : mpost -s ahlength=6 FILENAME +% Set output souce file for metafont : mpost -s ahlength=7 FILENAME % Set to use plain.mp (label,arrow) : mpost -s labeloffset=1 FILENAME % Set to use plain.mp (label,arrow,atom) : mpost -s labeloffset=2 FILENAME %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% tracingstats:=1; -message "* This is mcf2graph ver 4.61 2021.03.21"; +message "* This is mcf2graph ver 4.62 2021.04.04"; %------------------------------------------------------------------------------------------------- newinternal cntA,cntB,cntM,minX,minY,maxX,maxY,sftX,sftY,com,par,envT,envB,lenT,lineT,angT,rotT, crR,nA,nB,nC,nD,nE,nF,nS,nL,nR,nU,nP,xpos,ypos,markA,markB,saveA,saveB,bondL; @@ -46,16 +47,16 @@ numeric save_num[],comD[][],parD[][],adrD[][],cntD[],tbl_atom[],tbl_group[][],f_ com_group[][],par_group[][],cnt_group[],colorA[],colorB[],sumA[],bondC[],hideH[], lineB[],sB[],eB[],angB[],angA[],lenB[],angX[],numS[],wdM[],htM[],wdA[],dxA[], mc_indent[],cmm_adr[]; -string save_str[],tbl_atom_str[],strD[],tag[],out_file_name,out_file_aux, +string save_str[],tbl_atom_str[],strD[],tag[],file_name_output,out_file_aux,blank_str,temp_str, out_file_rep,out_file_mpc,aux_delimiter,atomfont,mpfont,s_tag,s_var,cal_FM,cal_MW,cal_MI, - inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW,blank_str; + inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW; pair save_pair[],posA[],posM[][],msize,mposition,fsize,fmargin,save_mposition,posBs,posBe,dum; picture mol_stru[],atom_picture,save_picture,temp_picture; path arrow_path,dottedline_path,line_path,arrow_head; %------------------------------------------------------------------------------------------------- char_num:=str_cnt:=tbl_cnt:=proc_end:=mangle:=sw_calc:=sw_ext_all:=0; sw_numberA:=sw_numberB:=sw_aux_out:=sw_expand:=sw_fframe:=sw_mframe:=sw_aframe:=sw_trimming:=0; -sw_rep_out:=sw_mol_out:=sw_group_off:=sw_single:=sw_arrow_emu:=0; +sw_rep_out:=sw_mol_out:=sw_group_off:=sw_single:=sw_arrow_emu:=sw_file_open:=0; numberA_start:=numberB_start:=1; numberA_end:=numberB_end:=4095; %------------------------------------------------------------------------------------------------- aux_max:=max_inf_num:=20; @@ -102,7 +103,7 @@ if (known green)and(known ahlength): out_file_aux:=jobname&"-info.aux"; out_file_mpc:=jobname&"-mpc.txt"; out_file_rep:=jobname&"-report.txt"; - def out_file_mol= jobname&"-"&fit_zero(char_num)&"-"&inf_EN&".mol" enddef; + def file_mol_output= jobname&"-"&fit_zero(char_num)&"-"&inf_EN&".mol" enddef; %--default ahangle=45--------------------------------------------------------------------- if ahangle=0: outputformat:="eps"; % eps format(.mps) elseif ahangle=11: outputformat:="png"; hppp:=vppp:=0.24; % png format(300dpi) @@ -136,7 +137,7 @@ if (known green)and(known ahlength): fi %----------------------------------------------------------------------------------------- def endchar = endfig enddef; - def printf expr s= write s to out_file_name enddef; + def printf expr s= write s to file_name_output enddef; def # = enddef; vardef totalweight expr a= 0 enddef; def Cp(expr s) = if known s: if s<>0: withcolor color_list[s] fi fi enddef; @@ -221,7 +222,7 @@ def_com(-4090)(_com,_jp_atom,_jp_absA,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_line,_t %-------------------------------------------------------------------------------------------------- def parameter_list= sw_rep_out,sw_numberA,sw_numberB,sw_mframe,sw_aux_out,sw_expand,sw_mol_out,sw_calc, - sw_single,sw_ext_all,sw_aframe,sw_fframe,sw_group_off,sw_trimming,sw_arrow_emu, + sw_single,sw_ext_all,sw_aframe,sw_fframe,sw_group_off,sw_trimming,sw_arrow_emu,sw_file_open, ratio_atom_bond,ratio_thickness_bond,ratio_char_bond,ratio_chain_ring,ratio_bondgap_bond, ratio_hash_black,ratio_hashgap_bond,ratio_thickness_char,ratio_wedge_bond,ratio_atomgap_atom, lonepairdiam,lonepairspace,blength,offset_atom,offset_wedge,max_blength,offset_hash_gap, @@ -263,8 +264,10 @@ enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def beginfont(text s)= begingroup - save ',f_beginchar,f_ext,blen,ext,add,ang_br,s_fw,s_bw,s_len,at_colon,info,mc; - string info[],mc[],mc; + save ',f_beginchar,f_ext,blen,ext,add,ang_br,n_fw,n_bw,at_colon,at_semicol,info,mc,temps, + file_name_input,temps_a,t_tag; + numeric at_semicol[]; + string info[],mc[],temps,temps_a,mc,file_name_input,t_tag; %------------------------------------------------------------------------------------------------ def ext=ext_to_font enddef; def add=add_to_molecule enddef; @@ -282,20 +285,22 @@ def beginfont(text s)= for list=s: inf_num:=inf_num+1; info[inf_num]:=list; mc[inf_num]:=""; endfor %------------------------------------------------------------------------------------------------ for j=1 upto inf_num: - at_colon:=0; - for i=1 upto 9: if subc(i,info[j])=":": at_colon:=i; fi exitif at_colon>0; endfor - s_len:=length(info[j]); + at_colon:=scan_char(":",info[j],0,1); if at_colon=1: - s_fw:=0; for k=2 upto s_len: if subc(k,info[j])<>" ": s_fw:=k; fi exitif s_fw>0; endfor - s_bw:=0; for k=s_len downto 2: if subc(k,info[j])<>" ": s_bw:=k; fi exitif s_bw>0; endfor + n_fw:=scan_char(" ",info[j],1,2); + n_bw:=scan_char(" ",info[j],-1,2); mc_row:=mc_row+1; - mc_indent[mc_row]:=s_fw-2; - mc[mc_row]:=substring (s_fw-1,s_bw) of info[j]; + mc_indent[mc_row]:=n_fw-2; + mc[mc_row]:=substring (n_fw-1,n_bw) of info[j]; mc:=mc&mc[mc_row]; ef at_colon>=1: - s_tag:=substring (0,at_colon-1) of info[j]; - s_var:=substring (at_colon,s_len) of info[j]; - if known scantokens("inf_"&s_tag): scantokens("inf_"&s_tag):=s_var; fi + s_tag:=substring (0,at_colon-1) of info[j]; + s_var:=substring (at_colon,length(info[j])) of info[j]; + if s_tag="f": if f_MP=1: file_name_input:=s_var&".mcf"; fi + ef s_tag="t": if f_MP=1: t_tag:=s_var; fi + ef s_tag="v": if f_MP=1: nA:=extract_data(t_tag,s_var); fi + else: if known scantokens("inf_"&s_tag): scantokens("inf_"&s_tag):=s_var; fi + fi fi endfor %------------------------------------------------------------------------------------------------ @@ -355,6 +360,65 @@ def endfont= %% message "* parts_int (0)="& decimal(parts_int) &" "& decimal(parts_int-parts_int_start); %----------------------------------------------------------------------------------------------- enddef; +%------------------------------------------------------------------------------------------------- +vardef extract_data(expr t,v)= + save data_cnt,f_end,semicol_cnt,cond,n_var; + f_end:=data_cnt:=semicol_cnt:=cond:=at_semicol[0]:=0; + if t="n": n_var:=scantokens(v); fi + forever: + temps:=readfrom file_name_input; + exitif temps=EOF; + if subc(1,temps)="%": + ef subc(1,temps)="*": f_end:=1; + ef subc(1,temps)="+": + data_cnt:=data_cnt+1; + if t="n": if n_var=0: cond:=1; else: if data_cnt=n_var: cond:=1; fi fi + else: if v=scantokens("inf_"&t): cond:=1; fi + fi + if cond=1: + forever: + temps:=readfrom file_name_input; + exitif subc(1,temps)="-"; + mc_row:=mc_row+1; + n_fw:=scan_char(" ",temps,1,1); + mc_indent[mc_row]:=n_fw-1; + mc[mc_row]:=substring (n_fw-1,length(temps)) of temps; + mc:=mc&mc[mc_row]; + endfor + f_end:=1; + else: + forever: temps:=readfrom file_name_input; exitif subc(1,temps)="-"; endfor + fi + else: + semicol_cnt:=0; + for i=1 upto length(temps): + if subc(i,temps)=";": semicol_cnt:=semicol_cnt+1; at_semicol[semicol_cnt]:=i; fi + endfor + for i=1 upto semicol_cnt+1: + if i<=semicol_cnt: temps_a:=substring (at_semicol[i-1],at_semicol[i]-1) of temps; + else: temps_a:=substring (at_semicol[semicol_cnt],length(temps)) of temps; + fi + at_colon:=scan_char(":",temps_a,0,1); + s_tag:=substring (0,at_colon-1) of temps_a; + s_var:=substring (at_colon,length(temps_a)) of temps_a; + if known scantokens("inf_"&s_tag): scantokens("inf_"&s_tag):=s_var; fi + endfor + fi + exitif f_end=1; + endfor + if sw_file_open=0: closefrom file_name_input; fi + data_cnt +enddef; +%-------------------------------------------------------------------------------------------------- +vardef scan_char(expr c,s,d,n)= + save k,n_s; + n_s:=0; + if d=0: for k=n upto length(s): if subc(k,s)=c: n_s:=k; fi exitif n_s>0; endfor + ef d=1: for k=n upto length(s): if subc(k,s)<>c: n_s:=k; fi exitif n_s>0; endfor + ef d=-1: for k=length(s) downto n: if subc(k,s)<>c: n_s:=k; fi exitif n_s>0; endfor + fi + n_s +enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def set_def_MC= save /,//,/*,*/,**,*/*,~,^,',`,<,>,:,=,\,\\,*\,\*,*\*,@,@$,$,&,&$,#,##,{,},|,||,_,inside_def_MC; @@ -1531,7 +1595,7 @@ enddef; %================================================================================================= def proc_auxfile_out= message "["&decimal(char_num)&"]:"&inf_EN; - out_file_name:=out_file_aux; + file_name_output:=out_file_aux; %-------------------------------------------------------------------------------------- if (char_num=1)and(sw_aux_out=2): printf tag[1] for i=2 upto aux_max: exitif tag[i]=""; &aux_delimiter&tag[i] endfor ; @@ -1541,7 +1605,7 @@ def proc_auxfile_out= if i=1: printf "" else: &aux_delimiter fi if (sw_aux_out=1)or(sw_aux_out=3): &tag[i]&":" fi %------------------------------------------- - if tag[i]="F": & jobname + if tag[i]="J": & jobname ef tag[i]="C": & decimal(char_num) ef tag[i]="mw": & cal_MW ef tag[i]="fm": & cal_FM @@ -1576,7 +1640,7 @@ enddef; %------------------------------------------------------------------------------------------------- def proc_report_out= message "["&decimal(char_num)&"]:"&inf_EN; - out_file_name:=out_file_rep; + file_name_output:=out_file_rep; printf "==========================================================================="; printf " No."&fdr(4)(char_num)&" / Name = "& inf_EN; if mc_row>=1: @@ -1640,7 +1704,7 @@ enddef; %================================================================================================= def proc_mol_out= message "["&decimal(char_num)&"]:"&inf_EN; - out_file_name:=out_file_mol; + file_name_output:=file_mol_output; %-V2000--------------------------------------------------------------------------------------- if sw_mol_out=1: printf ""; printf " -MCFtoMOL- "&fsl(20)(info[1]); printf ""; @@ -1818,13 +1882,13 @@ vardef check(expr s)= if mc_row>=1: %--------------------------------------------------------------------------------------------- for i=1 upto length(s): - temp_c:=subc(i,s); if temp_c<>" ": char_cnt:=char_cnt+1; mc_char[char_cnt]:=ASCII(temp_c); fi + temp_c:=subc(i,s); + if temp_c<>" ": char_cnt:=char_cnt+1; mc_char[char_cnt]:=ASCII(temp_c); fi endfor mc_char[0]:=mc_char[char_cnt+1]:=mc_char[char_cnt+2]:=a_cmm; %-- argument missing chkeck ---------------------------------------------------------------- cnt_prn_s:=cnt_prn_e:=cnt_brc_s:=cnt_brc_e:=cnt_brk_s:=cnt_brk_e:=cnt_inline_def:=cnt_at:=0; - cnt_cmm:=cnt_and:=cnt_gtn:=cnt_gtn:=0; - nA:=f_depth:=0; + cnt_cmm:=cnt_and:=cnt_gtn:=cnt_gtn:=nA:=f_depth:=0; forever: nA:=nA+1; nB:=mc_char[nA-1]; nC:=mc_char[nA]; nD:=mc_char[nA+1]; %----------------------------------------------------------------------------------------- @@ -1869,16 +1933,21 @@ vardef check(expr s)= if nB<>a_cmm: proc_err(8,nA) fi % a | fi %------------------------------------------------------------------------------------------ - ef nC=a_prn_s: cnt_prn_s:=cnt_prn_s+1; f_depth:=1; + ef nC=a_prn_s: if nD= a_cmm: proc_err(7,nA) fi % ( x + cnt_prn_s:=cnt_prn_s+1; f_depth:=1; if nB=a_qut: cnt_inline_def:=cnt_inline_def+1; fi ef nC=a_prn_e: cnt_prn_e:=cnt_prn_e+1; f_depth:=0; - ef nC=a_brc_s: cnt_brc_s:=cnt_brc_s+1; f_depth:=1; - ef nC=a_brc_e: cnt_brc_e:=cnt_brc_e+1; f_depth:=0; + ef nC=a_brc_s: if nD= a_cmm: proc_err(7,nA) fi % { x + cnt_brc_s:=cnt_brc_s+1; f_depth:=1; + ef nC=a_brc_e: if nD= a_cmm: proc_err(7,nA) fi % } x + cnt_brc_e:=cnt_brc_e+1; f_depth:=0; if nD=a_cln: cnt_chg_atoms:=cnt_chg_atoms+1; ef nD=a_equ: cnt_chg_bonds:=cnt_chg_bonds+1; fi - ef nC=a_brk_s: cnt_brk_s:=cnt_brk_s+1; f_depth:=1; - ef nC=a_brk_e: cnt_brk_e:=cnt_brk_e+1; f_depth:=0; + ef nC=a_brk_s: if nD= a_cmm: proc_err(7,nA) fi % [ x + cnt_brk_s:=cnt_brk_s+1; f_depth:=1; + ef nC=a_brk_e: if nB= a_cmm: proc_err(7,nA) fi % x ] + cnt_brk_e:=cnt_brk_e+1; f_depth:=0; %------------------------------------------------------------------------------------------- fi exitif nA>=char_cnt+1; diff --git a/Master/texmf-dist/tex/latex/mcf2graph/mcf_setup.sty b/Master/texmf-dist/tex/latex/mcf2graph/mcf_setup.sty index c308967b89f..930a76e1fd9 100644 --- a/Master/texmf-dist/tex/latex/mcf2graph/mcf_setup.sty +++ b/Master/texmf-dist/tex/latex/mcf2graph/mcf_setup.sty @@ -1,7 +1,7 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% mcf_setup.sty for input aux file by Akira Yamaji 2020.08.30 +% mcf_setup.sty for input aux file by Akira Yamaji 2020.04.04 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\edef\@F{F} \edef\File{}% 1 +\edef\@J{J} \edef\Job{}% 1 \edef\@C{C} \edef\Char{}% 2 %------------------------------------ \edef\@NO{NO} \edef\NO{}% 3 @@ -41,7 +41,8 @@ \edef\@tag{\expandafter\@tag@param#1;}% \edef\@var{\expandafter\@var@param#1;}% %---------------------------------------- - \ifx\@tag\@F\edef\File{\@var}\fi% 1 + \ifx\@tag\@J\edef\Job{\@var}\fi% 1 + %---------------------------------------- \ifx\@tag\@C\edef\Char{\@var}\fi% 2 %---------------------------------------- \ifx\@tag\@NO\edef\NO{\@var}\fi% 3 |