diff options
author | Norbert Preining <norbert@preining.info> | 2024-11-18 03:03:50 +0000 |
---|---|---|
committer | Norbert Preining <norbert@preining.info> | 2024-11-18 03:03:50 +0000 |
commit | 6beede2be99ba609845e0d12db9a5f6b7920b607 (patch) | |
tree | f4a1ed81e5568a6085fef6b5f203c913d141dc8e /graphics | |
parent | a547699f28e41ba731ae9ae749b615aa1bb628d8 (diff) |
CTAN sync 202411180303
Diffstat (limited to 'graphics')
-rw-r--r-- | graphics/mcf2graph/CHANGELOG | 11 | ||||
-rw-r--r-- | graphics/mcf2graph/README | 4 | ||||
-rw-r--r-- | graphics/mcf2graph/main_lib.mcf | 345 | ||||
-rw-r--r-- | graphics/mcf2graph/mcf2graph.mp | 103 | ||||
-rw-r--r-- | graphics/mcf2graph/mcf_exa_soc.mp | 6 | ||||
-rw-r--r-- | graphics/mcf2graph/mcf_example.pdf | bin | 713435 -> 711823 bytes | |||
-rw-r--r-- | graphics/mcf2graph/mcf_example.tex | 6 | ||||
-rw-r--r-- | graphics/mcf2graph/mcf_manual.pdf | bin | 319742 -> 319906 bytes | |||
-rw-r--r-- | graphics/mcf2graph/mcf_manual.tex | 118 | ||||
-rw-r--r-- | graphics/mcf2graph/template_lib.mcf | 18 | ||||
-rw-r--r-- | graphics/mcf2graph/template_soc.mp | 6 |
11 files changed, 321 insertions, 296 deletions
diff --git a/graphics/mcf2graph/CHANGELOG b/graphics/mcf2graph/CHANGELOG index 5c9bdfbba2..1082355b0c 100644 --- a/graphics/mcf2graph/CHANGELOG +++ b/graphics/mcf2graph/CHANGELOG @@ -1,6 +1,15 @@ ******************************************************************************* - Changelog of mcf2graph software package by Akira Yamaji 2024-11-10 + Changelog of mcf2graph software package by Akira Yamaji 2024-11-17 ******************************************************************************* +[ver. 5.14 / 2024-11-17] + -change syntax of inverter inside {..} + {n1,n2',n3..} => {n1,*n2,n3..} + -change syntax of separator inside {..} + {n1,*n2,n3..} => {n1'*n2'n3..} + -update mcf2graph.mp + -update main_lib.mcf + -update MCF manual,example,template + [ver. 5.13 / 2024-11-10] -add binary operator ' a ' b : {a,b} or ''(a,b) diff --git a/graphics/mcf2graph/README b/graphics/mcf2graph/README index a0c90760be..d9fef26c75 100644 --- a/graphics/mcf2graph/README +++ b/graphics/mcf2graph/README @@ -1,7 +1,7 @@ ******************************************************************************** mcf2graph : Convert Molecular Coding Format to graphics with MetaPost Author : Akira Yamaji - version : 5.13 2024-11-10 + version : 5.14 2024-11-17 E-mail : mcf2graph@gmail.com Located at : http://www.ctan.org/pkg/mcf2graph ******************************************************************************** @@ -44,7 +44,7 @@ (9) >mpost -s ahlength=7 filename.mp => output report file 4. License - mcf2graph ver 5.13 Copyright (c) 2013-2024 Akira Yamaji + mcf2graph ver 5.14 Copyright (c) 2013-2024 Akira Yamaji Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal diff --git a/graphics/mcf2graph/main_lib.mcf b/graphics/mcf2graph/main_lib.mcf index e980b413a2..88330ddb4e 100644 --- a/graphics/mcf2graph/main_lib.mcf +++ b/graphics/mcf2graph/main_lib.mcf @@ -1,7 +1,7 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% molecular library file main_lib.mcf by Akira Yamaji 2024.11.10 +% molecular library file main_lib.mcf by Akira Yamaji 2024.11.17 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% must use version 5.13 +% must use version 5.14 % tag1:var1;tag2:var2;tag3:var3 ..... % first character of line "%" comment out % first character of line ":" start MCF @@ -234,7 +234,7 @@ CAT:biological;EN:Glucose 2;MW:180.16;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:D-Glucose;MW:180.16;EXA:1 : -hexose_hp,#.5,{1^$-90,2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH +hexose_hp,#.5,{1^$-90'2^$90'3^$-90'4^$-90}:/OH,6^$90:/!OH ; %------------------------------------------------------------------------------ CAT:biological;EN:Fructose 1;MW:180.16;EXA:1 @@ -244,87 +244,87 @@ CAT:biological;EN:Fructose 1;MW:180.16;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Fructose 2;MW:180.16;EXA:1 : -<-18,?5,5:O,1^-48:*/*!OH,1^48:/OH,{2',3}:*/OH,4:/*!OH +<-18,?5,5:O,1^-48:*/*!OH,1^48:/OH,*2'3:*/OH,4:/*!OH ; %------------------------------------------------------------------------------ CAT:biological;EN:D-Fluctose;MW:180.16;EXA:1 : -Pyranose_hp,#.5,1^$-90:/OH,{2^$-90,3^$90}:/OH,{1^$90,4^$-90}:/!OH +Pyranose_hp,#.5,1^$-90:/OH,{2^$-90'3^$90}:/OH,{1^$90'4^$-90}:/!OH ; %------------------------------------------------------------------------------ CAT:biological;EN:D-Galactose;MW:180.16;EXA:1 : -hexose_hp,#.5,{1^$90,2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH +hexose_hp,#.5,{1^$90'2^$90'3^$-90'4^$-90}:/OH,6^$90:/!OH ; %------------------------------------------------------------------------------ CAT:biological;EN:D-Mannose;MW:180.16;EXA:1 : -hexose_hp,#.5,{1^$-90,2^$90,3^$90,4^$-90}:/OH,6^$90:/!OH +hexose_hp,#.5,{1^$-90'2^$90'3^$90'4^$-90}:/OH,6^$90:/!OH ; %------------------------------------------------------------------------------ CAT:biological;EN:L-Fucose;MW:164.16;EXA:1 : -hexose_hp,#.5,{1^$-90,2^$-90,3^$90,4^$90}:/OH,6^$-90:/_ +hexose_hp,#.5,{1^$-90'2^$-90'3^$90'4^$90}:/OH,6^$-90:/_ ; %------------------------------------------------------------------------------ CAT:biological;EN:D-Ribose;MW:150.13;EXA:1 : -Pyranose_hp,#.5,{2^$-90,3^$-90,4^$90}:/OH,1^$90:/!OH +Pyranose_hp,#.5,{2^$-90'3^$-90'4^$90}:/OH,1^$90:/!OH ; %------------------------------------------------------------------------------ CAT:biological;EN:D-Deoxyribose;MW:134.13;EXA:1 : -Pyranose_hp,#.5,{2^$-90,4^$90}:/OH,1^$90:/!OH +Pyranose_hp,#.5,{2^$-90'4^$90}:/OH,1^$90:/!OH ; %------------------------------------------------------------------------------ CAT:biological;EN:D-Glucosamine;MW:179.17;EXA:1 : -hexose_hp,#.5,{1^$-90,2^$90,4^$-90}:/OH,3^$-90:/NH2,6^$90:/!OH +hexose_hp,#.5,{1^$-90'2^$90'4^$-90}:/OH,3^$-90:/NH2,6^$90:/!OH ; %------------------------------------------------------------------------------ CAT:biological;EN:N-acetyl-Glucosamine;MW:221.21;EXA:1 : -hexose_hp,#.5,{1^$-90,2^$90,4^$-90}:/OH,3^$-90>lr:/NH!'?O!,6^$90:/!OH +hexose_hp,#.5,{1^$-90'2^$90'4^$-90}:/OH,3^$-90>lr:/NH!'?O!,6^$90:/!OH ; %------------------------------------------------------------------------------ CAT:biological;EN:Glucuronic acid;MW:194.14;EXA:1 : -hexose_hp,#.5,{1^$-90,2^$90,3^$-90,4^$-90}:/OH,6^$90:/COOH +hexose_hp,#.5,{1^$-90'2^$90'3^$-90'4^$-90}:/OH,6^$90:/COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:Maltose;MW:342.3;EXA:1 : -hexose_hp,#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##, +hexose_hp,#.5,{1^$-90'2^$90'3^$-90}:/OH,6^$90:/!OH,##, @4,$-50~arc_lb`1,O,$50~arc_br`1,<$0, - |,hexose_hp,#.5,{2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH + |,hexose_hp,#.5,{2^$90'3^$-90'4^$-90}:/OH,6^$90:/!OH ; %------------------------------------------------------------------------------ CAT:biological;EN:Sucrose;MW:342.3;EXA:1 : -hexose_hp,#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##, +hexose_hp,#.5,{1^$-90'2^$90'3^$-90}:/OH,6^$90:/!OH,##, @4,$-50~arc_lb`1,O,$50~arc_br`1,<$0, |,#1.4,-35~wf_r,35~bd_r`1,30~wb_r,130`1.66,O,&1,##, - #.5,{2^$-90,3^$90}:/OH,{1^$90,4^$-90}:/!OH + #.5,{2^$-90'3^$90}:/OH,{1^$90'4^$-90}:/!OH ; %------------------------------------------------------------------------------ CAT:biological;EN:Lactose;MW:342.3;EXA:1 : -hexose_hp,#.5,{1^$90,2^$90,3^$-90}:/OH,6^$90:/!OH,##, +hexose_hp,#.5,{1^$90'2^$90'3^$-90}:/OH,6^$90:/!OH,##, @4,$0~arc_ltr,O,$0~arc_lbr, - |,hexose_hp,#.5,{2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH + |,hexose_hp,#.5,{2^$90'3^$-90'4^$-90}:/OH,6^$90:/!OH ; %------------------------------------------------------------------------------ CAT:biological;EN:Cellobiose;MW:342.3;EXA:1 : -hexose_hp,#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##, +hexose_hp,#.5,{1^$-90'2^$90'3^$-90}:/OH,6^$90:/!OH,##, @4,$0~arc_lbr,O,$0~arc_ltr, - |,hexose_hp,#.5,{2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH + |,hexose_hp,#.5,{2^$90'3^$-90'4^$-90}:/OH,6^$90:/!OH ; %------------------------------------------------------------------------------ CAT:biological;EN:Trehalose;MW:342.3;EXA:1 : -hexose_hp,#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##, - @4,@(1,0),|,hexose_hp,#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH,##, +hexose_hp,#.5,{1^$-90'2^$90'3^$-90}:/OH,6^$90:/!OH,##, + @4,@(1,0),|,hexose_hp,#.5,{1^$-90'2^$90'3^$-90}:/OH,6^$90:/!OH,##, ||,@4,$-37~arc_lb`3.25,O,&10~arc_br ; %============================================================================== @@ -495,7 +495,7 @@ CAT:biological;EN:Tocopherol;MW:430.717;EXA:1 CAT:biological;EN:Thiamine;MW:265.35;EXA:1 : <30,Ph,4:/NH2,@3,\`1,!,<-12,?5,-1'-4=dl,1'5'8:N,11:S,6'9:/_, - -3:/!2'OH^-12,8:p_^72 + -3^-12:/!2'OH,8:p_^72 ; %------------------------------------------------------------------------------ CAT:biological;EN:Riboflavin;MW:376.37;EXA:1 @@ -526,7 +526,7 @@ CAT:biological;EN:Pyridoxine;MW:169.18;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Biotin;MW:244.31;EXA:1 : -<18,?5,4=?5,2:S,6'8:NH,7:?O,{4^-54,5^54}:*/H,3:/*!4'COOH^-12 +<18,?5,4=?5,2:S,6'8:NH,7:?O,{4^-54'5^54}:*/H,3^-12:/*!4'COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:Folic acid;MW:441.3975;EXA:1 @@ -538,7 +538,7 @@ CAT:biological;EN:Folic acid;MW:441.3975;EXA:1 CAT:biological;EN:Carotene;MW:536.8726;EXA:1 : <30,?6,@4,\,!18,?6, - {8,10,12,14,16,18,20,22,24}=dr,{5,9,13,18,22,-5}:/_,4'-6=dl,3'-1:?? + 8'10'12'14'16'18'20'22'24=dr,5'9'13'18'22'-5:/_,4'-6=dl,3'-1:?? ; %------------------------------------------------------------------------------ CAT:biological;EN:Adrenalin;MW:183.21;EXA:1 @@ -564,13 +564,13 @@ CAT:biological;EN:Capsaicin;MW:305.418;EXA:1 CAT:biological;EN:Gibberellin A3;MW:346.379;EXA:1 : <18,?5,3=?7,5=?6[12],@8,160`1.3,&3,13=dl,6=wf,8=wb, - @5,40~zf`1,O,50,?O^180,&14~zb,2:/COOH,7://_,{13,8'}:*/OH,14:*/_,1'4:*/H^60 + @5,40~zf`1,O,50,?O^180,&14~zb,2:/COOH,7://_,*8'13:*/OH,14:*/_,1'4:*/H^60 ; %------------------------------------------------------------------------------ CAT:biological;EN:Cholesterol;MW:386.664;EXA:1 : <30,?6,-4'-2=?6,-4=?5,7=dl, - 1:*/OH,4'12:*/_^60,{9'^60,10^180,11^-60,-1^-60}:/*H,@-1,17,/*_,!4,?! + 1:*/OH,4'12:*/_^60,{*9^60'10^180'11^-60'-1^-60}:/*H,@-1,17,/*_,!4,?! ; %------------------------------------------------------------------------------ CAT:biological;EN:Resveratrol;MW:228.24;EXA:1 @@ -585,7 +585,7 @@ CAT:biological;EN:Glutathione;MW:307.33;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Trenbolone;MW:270.37;EXA:1 : -<30,?6,3'10=?6,13=?5,2'11'15=dl,1:?O,12:*/_^60,-1:/*OH,{9^60,11'^-60}:*/H +<30,?6,3'10=?6,13=?5,2'11'15=dl,1:?O,12:*/_^60,-1:/*OH,{9^60'*11^-60}:*/H ; %------------------------------------------------------------------------------ CAT:biological;EN:Luciferin;MW:280.33;EXA:1 @@ -596,9 +596,9 @@ CAT:biological;EN:Luciferin;MW:280.33;EXA:1 CAT:biological;EN:Chlorophyll a;MW:893.509;EXA:1 : <-36,#1,?5,@3,\,54,?5,@-2,\,54,?5,@-2,\,54,?5,@-2,\,&5,@6,22,70,&8,##, - {4,6,8,10,14,16,18,21,23,27}=dl,@4,\`1.48~vf,Mg,&17~vb,@11,&27,@27,&23, - {4,11,17,23}:N,{1~zf,9,15,21}:/_,14:/!,20:/!d,25:/*?O!'O!,26:?O, - @2,*\^-6,!2,?O!,O!2,!d,|,!13,{1,5,9,13}:/_ + 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:/!d,25:/*?O!'O!,26:?O, + @2,*\^-6,!2,?O!,O!2,!d,|,!13,1'5'9'13:/_ ; %------------------------------------------------------------------------------ CAT:biological;EN:Alizarin;MW:240.21;EXA:1 @@ -618,8 +618,8 @@ CAT:biological;EN:6,6'-dibromoindigo;MW:420.0549;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Carminic Acid;MW:492.39;EXA:1 : -<30,Ph,3=?6,-3=Ph2,7'10:?O,{2,5,6,13}:/OH,11:/_,12:/COOH, - @1,\~wb`1,?6,-5:O,{-1,-2',-3}:/*OH,-4:*/!OH +<30,Ph,3=?6,-3=Ph2,7'10:?O,2'5'6'13:/OH,11:/_,12:/COOH, + @1,\~wb`1,?6,-5:O,-1'*-2'-3:/*OH,-4:*/!OH ; %------------------------------------------------------------------------------ CAT:biological;EN:Curcumin;MW:368.38;EXA:1 @@ -629,7 +629,7 @@ CAT:biological;EN:Curcumin;MW:368.38;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Berberine;MW:336.36;EXA:1 : -<30,Ph,3=Ph,-3=?6,-2=Ph2,-3=?5,8:N,8:p_^60,-1'-3:O,{1>vt,2}:/!OH +<30,Ph,3=Ph,-3=?6,-2=Ph2,-3=?5,8:N,8:p_^60,-1'-3:O,{1>vt'2}:/!OH ; %============================================================================== CAT:biological;EN:Apigenin;MW:270.24;EXA:- @@ -664,19 +664,19 @@ CAT:biological;EN:Flavonol;MW:238.24;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Cianidanol;MW:290.27;EXA:1 : -<30,Ph,3=?6,@8,*\,Ph,7:O,{1,5,9~zf,13,14}:/OH +<30,Ph,3=?6,@8,*\,Ph,7:O,{1'5'9~zf'13'14}:/OH ; %------------------------------------------------------------------------------ CAT:biological;EN:Quercetin;MW:302.24;EXA:1 : -<30,Ph,3=?6,@9,\,Ph,9=dl,10:O,7:?O,{2,6,8,13,14}:/OH +<30,Ph,3=?6,@9,\,Ph,9=dl,10:O,7:?O,2'6'8'13'14:/OH ; %============================================================================== CAT:biological;EN:Limonin;MW:470.518;EXA:1 : -<30,?6,{-3,-4}=?6,-5=?3,-2=wf,-1=wb,6=?5,-4=?6,-5=wf,{13,15,17,20}:O, - {3,12,21}:?O,{4^60,8'^60}:*/_,18:??,{1^60,5^180,16^60}:/*H, - @14,\*,|,?5,{1,4}=dl,3:O +<30,?6,-3'-4=?6,-5=?3,-2=wf,-1=wb,6=?5,-4=?6,-5=wf,13'15'17'20:O, + 3'12'21:?O,{4^60'*8^60}:*/_,18:??,{1^60'5^180'16^60}:/*H, + @14,\*,|,?5,1'4=dl,3:O ; %------------------------------------------------------------------------------ CAT:biological;EN:Cromolyn;MW:468.37;EXA:1 @@ -687,7 +687,7 @@ CAT:biological;EN:Cromolyn;MW:468.37;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Emetine;MW:480.649;EXA:1 : -<30,Ph,-4'-4=?6,8:N,1'6:/O!,-2:/*!,{7^-60,12^-60}:/*H, +<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! ; %------------------------------------------------------------------------------ @@ -708,19 +708,19 @@ CAT:biological;EN:Febrifugine;MW:301.34;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Hypericin;MW:504.44;EXA:1 : -<30,Ph,{-4,-3,11--4,16---17,19,23---24,22--29}=?6, - {12,14,16,17,22',24,26,28,33,35}=dl, - 7'25:?O,13'26:/_,{2,6,11,21,23,28}:/OH +<30,Ph,{-4'-3'11--4'16---17'19'23---24'22--29}=?6, + 12'14'16'17'*22'24'26'28'33'35=dl, + 7'25:?O,13'26:/_,2'6'11'21'23'28:/OH ; %------------------------------------------------------------------------------ CAT:biological;EN:Camphor;MW:152.23;EXA:1 : -#1,15,-30,90,90,30,##,&1,@2,0~si_`1.6,&5,{-1^45,-1^-65,5^-45}:/_,4:?O +#1,15,-30,90,90,30,##,&1,@2,0~si_`1.6,&5,{-1^45'-1^-65'5^-45}:/_,4:?O ; %------------------------------------------------------------------------------ CAT:biological;EN:Sparteine;MW:234.3803;EXA:1 : -<30,?6,3=?6,9=wf,10=wb,@8,#1,60,60,N,60,##,&10,-3=?6,3:N,{4^60,11'^-60}:*/H +<30,?6,3=?6,9=wf,10=wb,@8,#1,60,60,N,60,##,&10,-3=?6,3:N,{4^60'*11^-60}:*/H ; %------------------------------------------------------------------------------ CAT:biological;EN:Mitomycine C;MW:334.332;EXA:1 @@ -732,7 +732,7 @@ CAT:biological;EN:Mitomycine C;MW:334.332;EXA:1 CAT:biological;EN:Podophyllotoxin;MW:414.41;EXA:1 : <0,?5,2'5:O,-3=Ph2,-3=?6,-3=?5,-2:O,-1=wb,-3:?O, - @10,\*,Ph,-2'-3'-4:/O!,13:/*OH,{11^-60,12'^60}:*/H + @10,\*,Ph,-2'-3'-4:/O!,13:/*OH,{11^-60'*12^60}:*/H ; %------------------------------------------------------------------------------ CAT:biological;EN:Warfarin;MW:308.333;EXA:1 @@ -752,19 +752,19 @@ CAT:biological;EN:Baicalein;MW:270.24;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Reserpine;MW:608.688;EXA:1 : -<54,Ph,3=?5,{-2,-4,-3}=?6,9=dl,11:N,7:NH,{10'^-60,15^-60,16^60}:/*H, - @20,*\,O!,?O,!Ph,{-2,-3,-4,1,19~zf>rl}:/O!,18:*/?O!'O!>lr +<54,Ph,3=?5,-2'-4'-3=?6,9=dl,11:N,7:NH,{*10^-60'15^-60'16^60}:/*H, + @20,*\,O!,?O,!Ph,{-2'-3'-4'1'19~zf>rl}:/O!,18:*/?O!'O!>lr ; %------------------------------------------------------------------------------ CAT:biological;EN:Rotenone;MW:394.423;EXA:1 : -<-60,?5,{-3,-2,-3,-4}=?6,{3',7,9,17',-2,-4}=dl, - {2,13,16}:O,10:?O,{11^-60,12^60}:*/H,-2'-3:/O!,1:*/?!d +<-60,?5,-3'-2'-3'-4=?6,*3'7'9'*17'-2'-4=dl, + 2'13'16:O,10:?O,{11^-60'12^60}:*/H,-2'-3:/O!,1:*/?!d ; %------------------------------------------------------------------------------ CAT:biological;EN:Pyrethrin I;MW:328.452;EXA:1 : -<30,?3,{3^35,3'^-35}:*/_,@1,*\,!d,?!, +<30,?3,{3^35'*3^-35}:*/_,@1,*\,!d,?!, @2,\*,?O!,O,-36~zb,|,?5,-2=dl,-1:/_,-3:?O,@-2,\,!4,-1'-3=dl ; %------------------------------------------------------------------------------ @@ -776,33 +776,33 @@ CAT:biological;EN:Oseltamivir;MW:312.40;EXA:1 CAT:biological;EN:Paclitaxel;MW:853.918;EXA:1 : ?6,5=dl,@3,#1,36,45,45,45,45,##,&5,-4=?6,-4=?4,-1=wb,-3=wf,-1:O, - 4:??,6:/_,{3^-60,15}:*/OH,8:/*H^-60,9:*/_^60,10:?O, + 4:??,6:/_,{3^-60'15}:*/OH,8^-60:/*H,9^60:*/_,10:?O, @1,\,O!,?O!,*/OH,!,/Ph,60~wf,NH,-60,?O,60,Ph, - @7,\*,O,-45,?O,60,Ph,{11>rl,12'^-15>lr}:*/O!'?O! + @7,\*,O,-45,?O,60,Ph,{11>rl'*12^-15>lr}:*/O!'?O! ; %------------------------------------------------------------------------------ CAT:biological;EN:Mevastatin;MW:390.52;EXA:1 : -<30,?6,2=dl,4:*/H^60,-4=?6,-4=dl,9:*/_, +<30,?6,2=dl,4^60:*/H,-4=?6,-4=dl,9:*/_, @10,*\,!,60~wb,?6,6:O,-2:?O,-4:/*OH,@5,\*,O,60,?O!,*/_,!2 ; %------------------------------------------------------------------------------ CAT:biological;EN:Sesamine;MW:354.35;EXA:1 : -<54,?5,1=?5,4'7:O,{1^-54,2^54}:*/H, - 5^-12:*/Ph'(4=?5)'(7:O)'(9:O),8^-12:*/Ph'(4=?5)'(7:O)'(9:O) +<54,?5,1=?5,4'7:O,{1^-54'2^54}:*/H, + 5^-12:*/Ph'(4=?5)'(7'9:O),8^-12:*/Ph'(4=?5)'(7'9:O) ; %------------------------------------------------------------------------------ CAT:biological;EN:Morphine;MW:285.343;EXA:1 : -<30,Ph,{2,-4}=?6,1---12=?5,-1:O,-1=zb, +<30,Ph,2'-4=?6,1---12=?5,-1:O,-1=zb, @7,60~wf`0.75,70~si_`1.3,45,N?,&9~wb,15=dl,6:/OH,8^180:*/H,12:/*OH ; %------------------------------------------------------------------------------ CAT:biological;EN:Quinine;MW:324.424;EXA:1 : <30,Ph,3=Ph,7:N,6:/O!, - @10,\,*/OH,/*H^-60,!,|,?6,2:N,1:*/H^60,@4,*\,!d,@2,165~zf,60,&5~zb + @10,\,*/OH,/*H^-60,!,|,?6,2:N,1^60:*/H,@4,*\,!d,@2,165~zf,60,&5~zb ; %------------------------------------------------------------------------------ CAT:biological;EN:Atoropin;MW:289.375;EXA:1 @@ -817,17 +817,17 @@ CAT:biological;EN:Colchicine;MW:399.443;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Lycorine;MW:287.315;EXA:1 : -<30,Ph,-4'-2=?6,{6,9--12}=?5,13=dl,8:N,15'17:O,{9'^180,10^60}:*/H,{13,14'}:*/OH +<30,Ph,-4'-2=?6,6'(9--12)=?5,13=dl,8:N,15'17:O,{*9^180'10^60}:*/H,13'*14:*/OH ; %------------------------------------------------------------------------------ CAT:biological;EN:Ibotenic acid;MW:158.113;EXA:1 : -<18,?5,4=dl,3:O,2:NH,1:?O,4:/?NH2'!COOH^-24 +<18,?5,4=dl,3:O,2:NH,1:?O,4^-24:/?NH2'!COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:Illudin S;MW:264.3;EXA:1 : -<30,?6,3=?5,6:**?3,4'7=dl,2:?O,5:/_,{1^35,8^35}:*/_,{1'^-35,9}:*/OH,8:/*!OH^-35 +<30,?6,3=?5,6:**?3,4'7=dl,2:?O,5:/_,{1^35'8^35}:*/_,{*1^-35'9}:*/OH,8^-35:/*!OH ; %------------------------------------------------------------------------------ CAT:biological;EN:Muscarine;MW:174.26;EXA:1 @@ -844,30 +844,30 @@ CAT:biological;EN:Tetrodotoxine;MW:319.27;EXA:1 : #1,<60,-90,60,-30`1.15,150,60,&1,@3,-135,60,-30`1.15,150,&4, @10,\,O,60`1.33,60,&$3~si_,@8,-15~si_,O,&12,##, - @9,45,-60,OH,1^120://NH,{5~zf^-15,7,9^-75,12,13~zf}:/OH,2:NH,6^180:NH + @9,45,-60,OH,1^120://NH,{5~zf^-15'7'9^-75'12'13~zf}:/OH,2:NH,6^180:NH ; %------------------------------------------------------------------------------ CAT:biological;EN:Aflatoxin B1;MW:312.27;EXA:1 : <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 + 2:/O!,8'11:?O,{15^-54'16^54}:*/H ; %------------------------------------------------------------------------------ CAT:biological;EN:Aflatoxin B2;MW:314.3;EXA:- : -<30,Ph,6=?6,-2=?5,4=?5,-2=?5,10=dl,7'14'17:O,2:/O!,8'11:?O,{15^-54,16^54}:*/H +<30,Ph,6=?6,-2=?5,4=?5,-2=?5,10=dl,7'14'17:O,2:/O!,8'11:?O,{15^-54'16^54}:*/H ; %------------------------------------------------------------------------------ CAT:biological;EN:Aflatoxin G1;MW:328.27;EXA:2 : <30,Ph,6=?6,-2=?6,4=?5,-2=?5,-2'10=dl,7'12'15'18:O, - 2:/O!,8'11:?O,{16^-54,17^54}:*/H + 2:/O!,8'11:?O,{16^-54'17^54}:*/H ; %------------------------------------------------------------------------------ CAT:biological;EN:Aflatoxin G2;MW:330.29;EXA:- : <30,Ph,6=?6,-2=?6,4=?5,-2=?5,10=dl,7'12'15'18:O, - 2:/O!,8'11:?O,{16^-54,17^54}:*/H + 2:/O!,8'11:?O,{16^-54'17^54}:*/H ; %------------------------------------------------------------------------------ CAT:biological;EN:Aflatoxin M1;MW:328.3;EXA:- @@ -890,8 +890,8 @@ CAT:biological;EN:Ochratoxin A;MW:403.813;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Deoxynivalenol;MW:296.32;EXA:1 : -<30,?6,3=?6,5=dl,1:?O,6:/_,-1:O,{4'^60,-2}:*/H,7^30:*/_,@7,72`.9,80`1.3,&9, - @8,?3,-3=wf_,-1=si_,-1:O,{2,12^18}:/*OH,3:/*!OH^-60`1 +<30,?6,3=?6,5=dl,1:?O,6:/_,-1:O,{*4^60'-2}:*/H,7^30:*/_,@7,72`.9,80`1.3,&9, + @8,?3,-3=wf_,-1=si_,-1:O,{2'12^18}:/*OH,3^-60`1:/*!OH ; %------------------------------------------------------------------------------ CAT:biological;EN:Patulin;MW:154.12;EXA:1 @@ -901,7 +901,7 @@ CAT:biological;EN:Patulin;MW:154.12;EXA:1 %------------------------------------------------------------------------------ CAT:biological;EN:Citrinin;MW:250.247;EXA:1 : -<30,?6,3=?6,{2,5,11}=dl,9:O,1:?O,2:/_,{7,8'}:*/_,5:/OH,6:/COOH +<30,?6,3=?6,2'5'11=dl,9:O,1:?O,2:/_,7'*8:*/_,5:/OH,6:/COOH ; %------------------------------------------------------------------------------ CAT:biological;EN:Zearalenone;MW:318.364;EXA:1 @@ -912,7 +912,7 @@ CAT:biological;EN:Zearalenone;MW:318.364;EXA:1 CAT:biological;EN:Fumonisin B1;MW:721.83;EXA:1 : <30,!19,@6,*\,O!,?O!2,/COOH,!2,COOH,@7,\*`1.2,O!,?O!2,/COOH,!2,COOH, - 5'9:/*_,{11,16,18'}:*/OH,19:/*NH2 + 5'9:/*_,11'16'*18:*/OH,19:/*NH2 ; %------------------------------------------------------------------------------ CAT:biological;EN:Dicumarol;MW:336.295;EXA:- @@ -957,7 +957,7 @@ CAT:synthetic;EN:Picric acid;MW:229.10;EXA:- %------------------------------------------------------------------------------ CAT:synthetic;EN:Hexaphenylbenzene;MW:534.6876;EXA:1 : -<30,Ph,{1,2,3,4,5,6}:/Ph +<30,Ph,1'2'3'4'5'6:/Ph ; %============================================================================== CAT:synthetic;EN:Naphthalene;MW:128.17;EXA:1 @@ -992,13 +992,13 @@ CAT:synthetic;EN:Pyrene;MW:202.25;EXA:1 %------------------------------------------------------------------------------ CAT:synthetic;EN:Coronene;MW:300.35;EXA:1 : -<30,Ph,{1,11--2,15--3,19--4,23--5,27---7}=?6,{9,12,14,17,20,22,25,28,30}=dl +<30,Ph,{1'11--2'15--3'19--4'23--5'27---7}=?6,9'12'14'17'20'22'25'28'30=dl ; %------------------------------------------------------------------------------ CAT:synthetic;EN:Kekulene;MW:600.7;EXA:1 : -<30,?6,{3,-3,-2,-3,-2,-3,-2,-3,-2,-3,-2----5,5---- -4}=?6, - {1,5',7,9,11,13,17,19,21,23,27,29,31,33,37,39,41,43,47,49,51,53,57,60}=dl +<30,?6,{3'-3'-2'-3'-2'-3'-2'-3'-2'-3'-2----5'5---- -4}=?6, + 1'*5'7'9'11'13'17'19'21'23'27'29'31'33'37'39'41'43'47'49'51'53'57'60=dl ; %============================================================================== CAT:synthetic;EN:12-Crown-4;MW:176.21;EXA:- @@ -1019,24 +1019,24 @@ CAT:synthetic;EN:18-Crown-6;MW:264.32;EXA:1 CAT:synthetic;EN:Porphyrin;MW:310.4;EXA:1 : <9,#1,?5,@3,\,54,?5,@-2,\,54,?5,@-2,\,54,?5,@-2,\,&5,##, - {1,4,6,8,10,14,16,18,21,23,27}=dl,4'17:N,11'23:NH + 1'4'6'8'10'14'16'18'21'23'27=dl,4'17:N,11'23:NH ; %------------------------------------------------------------------------------ CAT:synthetic;EN:Sulflower;MW:448.69;EXA:1 : <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 + @17,30`1.15,&18,@20,30`1.15,&9,9'12'13'16'17'20'21'24=dl, + 10'13'16'19'21'22'23'24:S ; %------------------------------------------------------------------------------ CAT:synthetic;EN:Arsphenamine x5;MW:915.2;EXA:1 : -<18,?5,{1,2,3,4,5}:As,{1,2,3,4,5}:/Ph'(3:/NH2)'(4:/OH) +<18,?5,1'2'3'4'5:As,1'2'3'4'5:/Ph'(3:/NH2)'(4:/OH) ; %------------------------------------------------------------------------------ CAT:synthetic;EN:Melamine;MW:126.12;EXA:1 : -<30,Ph,{2,4,6}:N,{1,3,5}:/NH2 +<30,Ph,2'4'6:N,1'3'5:/NH2 ; %============================================================================== CAT:synthetic;EN:Tartrazine;MW:534.3;EXA:1 @@ -1087,7 +1087,7 @@ CAT:synthetic;EN:Disperse red 60;MW:331.326;EXA:1 %------------------------------------------------------------------------------ CAT:synthetic;EN:Disperse violet 26;MW:422.438;EXA:1 : -<30,Ph,3=?6,-3=dr,9=Ph,7'10:?O,-1'-4:/NH2,{-2>-30,-3>30}:/O!'Ph +<30,Ph,3=?6,-3=dr,9=Ph,7'10:?O,-1'-4:/NH2,{-2>-30'-3>30}:/O!'Ph ; %------------------------------------------------------------------------------ CAT:synthetic;EN:Vat blue 1;MW:262.27;EXA:1 @@ -1146,7 +1146,7 @@ CAT:antibiotics;EN:Cloxacillin;MW:435.8813;EXA:1 CAT:antibiotics;EN:Dicloxacillin;MW:470.3264;EXA:1 : <45,?4,-3=?5,2:N,7:S,3^45:/*H,1:?O^15,5:/*COOH^-18,6:??, - @4,*\^15,NH!,?O!,<-24,?5,-2'-5=dl,-2:N,-3:O,-4:/_,-1:/Ph'(2'6:/Cl)^-24 + @4,*\^15,NH!,?O!,<-24,?5,-2'-5=dl,-2:N,-3:O,-4:/_,-1^-24:/Ph'(2'6:/Cl) ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Cefalexin;MW:347.3889;EXA:1 @@ -1199,75 +1199,75 @@ CAT:antibiotics;EN:Cefuroxime;MW:424.3852;EXA:1 CAT:antibiotics;EN:Apramycin;MW:539.58;EXA:1 : <30,?6,3=?6,2'10:O,@1,\*,O,60~zb,?6,@9,\*,O,-60~zb,?6,-5:O, - {7,13,14',-1',-2}:*/OH,{6',15,17,-3'}:*/NH2,8:*/NH!^-20, - -4:*/!OH,{3'^-60,4^60}:*/H + 7'13'*14'*-1'-2:*/OH,*6'15'17'*-3:*/NH2,8:*/NH!^-20, + -4:*/!OH,{*3^-60,4^60}:*/H ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Gentamycin;MW:477.596;EXA:1 : -<-30,?6,@1,\*,O,0~zb,?6,-5:O,@5,\*,O,0~zb,?6,-5:O,{2,4,20'}:*/NH2,6:*/OH, +<-30,?6,@1,\*,O,0~zb,?6,-5:O,@5,\*,O,0~zb,?6,-5:O,2'4'*20:*/NH2,6:*/OH, 11:*/OH^-35,11:/*_^35,12:*/NH!,13:/*OH,17:*/?!'NH! ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Kanamycin;MW:484.499;EXA:1 : <-30,?6,@1,\*,O,0~zb,?6,-5:O,@5,\,O,0,?6,-5:O, - 2'4'12:*/NH2,{6',11,13,18,19',20}:/*OH,10:*/!OH,17:*/!NH2 + 2'4'12:*/NH2,*6'11'13'18'*19,20:/*OH,10:*/!OH,17:*/!NH2 ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Neomycin;MW:614.644;EXA:1 : -<30,?6,3:O,2:/*!NH2,{1,6'}:*/OH,5:*/NH2, +<30,?6,3:O,2:/*!NH2,1'*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,-3'}:*/OH,-4:/*!NH2>60 + @-2,\*^-24,O,-60~zb,?6,-5:O,-1:/*NH2,-2'*-3:*/OH,-4:/*!NH2>60 ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Streptmycin;MW:581.574;EXA:1 : <54,?5,3:O,4:/*_,5:/OH^45,@1,\*,O,-24~wb,?6,-5:O,@2,*\,O,24~zb,?6, - 5:/!dO^-48,{10,11',15,16',18'}:*/OH,9:/*!OH,12:*/NH!, - {17^-18,19}:*/NH!'?NH'!NH2 + 5:/!dO^-48,10'*11'15'*16'*18:*/OH,9:/*!OH,12:*/NH!, + {17^-18'19}:*/NH!'?NH'!NH2 ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Streptmycin-H2O;MW:599.574;EXA:- : <54,?5,3:O,4:/*_,5:/OH^60,@1,\*,O,-24~wb,?6,-5:O,@2,*\,O,24~zb,?6, - @5,-18,/OH^15,45,OH,{10,11',15,16',18'}:*/OH,9:/*!OH,12:*/NH!, - {17^-18,19}:*/NH!'?NH'!NH2 + @5,-18,/OH^15,45,OH,10'*11'15'*16'*18:*/OH,9:/*!OH,12:*/NH!, + {17^-18'19}:*/NH!'?NH'!NH2 ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:dihydro-Streptmycin;MW:583.574;EXA:1 : <54,?5,3:O,4:/*_,5:/!OH^-48,5:/*OH^35,@1,\*,O,-24~wb,?6,-5:O,@2,*\,O,24~zb,?6, - {10,11',15,16',18'}:*/OH,9:/*!OH,12:*/NH!,{17^-18,19}:*/NH!'?NH'!NH2 + 10'*11'15'*16'*18:*/OH,9:/*!OH,12:*/NH!,{17^-18'19}:*/NH!'?NH'!NH2 ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Spectinomycin;MW:332.35;EXA:1 : -<30,?6,3'9=?6,7=zf,11=wb,7'10'14:O,9^60:*/H,11:?O,{1,5',8^-60}:*/OH, +<30,?6,3'9=?6,7=zf,11=wb,7'10'14:O,9^60:*/H,11:?O,{1'*5'8^-60}:*/OH, 13:/*_,2'6:*/NH! ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Tobramycin;MW:467.51;EXA:1 : <-30,?6,@1,\*,O,0~zb,?6,-5:O,@5,\,O,0,?6,-5:O, - {2,4,12,20'}:*/NH2,{6',11,13,18}:/*OH,10:*/!OH,17:*/!NH2 + 2'4'12'*20:*/NH2,*6'11'13'18:/*OH,10:*/!OH,17:*/!NH2 ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Spiramycin;MW:843.1;EXA:1 : <-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, - {12,14}=dl,2:O,{1,10^-30}:/*_,5:/*OH,3:?O,6:/*O!>vt,8:/*!'!dO, + 12'14=dl,2:O,{1'10^-30}:/*_,5:/*OH,3:?O,6:/*O!>vt,8:/*!'!dO, @-6,\*^-30,O,!wb,?6`.7,-5:O,#.5,-3:/*N?!,-4:*/_,##, @7,\*,O,0~wb,?6`.7,-5:O,#.5,-2:*/N?!,-1:/*OH,-4:*/_,##, - @-3,\*`1,O,60~wb,?6`.7,-5:O,#.5,{-2^35,-3}:*/OH,{-2^-35,-4}:/*_,##, + @-3,\*`1,O,60~wb,?6`.7,-5:O,#.5,{-2^35'-3}:*/OH,{-2^-35'-4}:/*_,##, ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Neospiramycin;MW:698.9;EXA:1 : <-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, - 12'14=dl,2:O,{1,10^-30}:/*_,5:/*OH,3:?O,6:/*O!>vt,8:/*!'!dO, + 12'14=dl,2:O,{1'10^-30}:/*_,5:/*OH,3:?O,6:/*O!>vt,8:/*!'!dO, @-6,\*^-30,O,!wb,?6`.7,-5:O,#.5,-3:/*N?!,-4:*/_,##, @7,\*,O,0~wb,?6`.7,-5:O,#.5,-2:*/N?!,-4:*/_,-1'-3:/*OH,##, ; @@ -1275,27 +1275,27 @@ CAT:antibiotics;EN:Neospiramycin;MW:698.9;EXA:1 CAT:antibiotics;EN:Josamycin;MW:827.995;EXA:1 : <-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, - {12,14}=dl,2:O,1:/*_,3:?O,10:/*_,6:/*O!>vt,-6:/*OH,5:/*O!'?O!^-25,8:/*!'!dO, + 12'14=dl,2:O,1:/*_,3:?O,10:/*_,6:/*O!>vt,-6:/*OH,5:/*O!'?O!^-25,8:/*!'!dO, @7,\*,O,0~wb,?6`.7,-5:O,#.5,-2:*/N?!,-1:/*OH,-4:*/_,##, - @-3,\*`1,O,60~wb,?6`.7,-5:O,#.5,-2^35:*/OH,{-2^-35,-4}:/*_,##, + @-3,\*`1,O,60~wb,?6`.7,-5:O,#.5,-2^35:*/OH,{-2^-35'-4}:/*_,##, @-3,*\,O,60,?O,60,-60,/_,!, ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Leucomycin A5;MW:771.942;EXA:1 : <-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, - {12,14}=dl,2:O,1:/*_,3:?O,10:/*_,6:/*O!>vt,-6:/*OH,5:/*OH,8:/*!'!dO, + 12'14=dl,2:O,1:/*_,3:?O,10:/*_,6:/*O!>vt,-6:/*OH,5:/*OH,8:/*!'!dO, @7,\*,O,0~wb,?6`.7,-5:O,#.5,-2:*/N?!,-1:/*OH,-4:*/_,##, - @-3,\*`1,O,60~wb,?6`.7,-5:O,#.5,-2^35:*/OH,{-2^-35,-4}:/*_,##, + @-3,\*`1,O,60~wb,?6`.7,-5:O,#.5,-2^35:*/OH,{-2^-35'-4}:/*_,##, @-3,*\,O,60,?O,60,-60,60, ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Erythromycin;MW:733.93;EXA:1 : <30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1, - 14:O,13:/*!,1'9:?O,{2',4,6^-35,8,10',12^35}:/*_, - {6^35,11,12^-35}:*/OH, - @$3,\*,O,30~zb,|,?6`.7,6:O,#.5,{5~wf,3^35}:/_,4:/*OH,3^-35:/*O!,##, + 14:O,13:/*!,1'9:?O,{*2'4'6^-35'8'*10'12^35}:/*_, + {6^35'11'12^-35}:*/OH, + @$3,\*,O,30~zb,|,?6`.7,6:O,#.5,{5~wf'3^35}:/_,4:/*OH,3^-35:/*O!,##, @$5,\*^30`1.7,O,!zb,|,?6`.7,6:O,#.5,5:/*_,2:*/OH,3:/*N?! ; %------------------------------------------------------------------------------ @@ -1312,9 +1312,9 @@ CAT:antibiotics;EN:Emamectine;MW:886.133;EXA:1 CAT:antibiotics;EN:Spinosad;MW:731.968;EXA:2 : <30,#1,<-120,60,60,-60,60,60,60,-60,60,60,60,-60,&1,##, - 5=?5,-1=dl,{-2^60,-3^-35}:/*H,-3=?6,-4=dl, - {-1^35,-2'^-60}:*/H,-2=?5,2:O,{3^25,7^-25}:?O,1:*/!, - @-2,\*,O,66~zb,?6`.7,-1:O,#.5,-2:*/_,{-3',-4,-5}:*/O!,8:*/_,5^-65:*/H,##, + 5=?5,-1=dl,{-2^60'-3^-35}:/*H,-3=?6,-4=dl, + {-1^35'*-2^-60}:*/H,-2=?5,2:O,{3^25,7^-25}:?O,1:*/!, + @-2,\*,O,66~zb,?6`.7,-1:O,#.5,-2:*/_,{*-3'-4'-5}:*/O!,8:*/_,5^-65:*/H,##, @9,\*,O,!zb,|,?6`.7,6:O,#.5,5:/*_,4:*/N?! ; %------------------------------------------------------------------------------ @@ -1322,24 +1322,24 @@ CAT:antibiotics;EN:Natamycin;MW:665.733;EXA:1 : <-90,#1,60,60,-60,60,-60,60,-60,60,-60,60,60,60,O,-60, 60,60,-60,60,-60,60,-60,60,60,-60,&1,##,12--13=?6, - {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,*\^15,O,90,?6`.7,-1:O,#.5,{-3,-5'}:*/OH,-4:/*NH2,-2:/*_ + 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,*\^15,O,90,?6`.7,-1:O,#.5,-3'*-5:*/OH,-4:/*NH2,-2:/*_ ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Tylocin;MW:916.10;EXA:1 : <-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, - {12,14}=dl,2:O,1:/*!,5:/*OH,3:?O,10:/*_,6:/*_,-6:?O,-3:/_,8:/*!'!dO, + 12'14=dl,2:O,1:/*!,5:/*OH,3:?O,10:/*_,6:/*_,-6:?O,-3:/_,8:/*!'!dO, @-1,*\,-60,O,0~wb,?6`.7,-5:O,#.5,-3:/*OH,-4:*/_,-1'-2:/*O!,##, @7,\*,O,0~wb,?6`.7,-5:O,#.5,-2:*/N?!,-1:/*OH,-4:*/_,##, - @-3,\*`1,O,60~wb,?6`.7,-5:O,#.5,{-2^35,-3}:*/OH,{-2^-35,-4}:/*_,##, + @-3,\*`1,O,60~wb,?6`.7,-5:O,#.5,{-2^35'-3}:*/OH,{-2^-35'-4}:/*_,##, ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Tilmicosin;MW:869.133;EXA:1 : <-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, - {12,14}=dl,2:O,1:/*!,5:/*OH,3'11:?O,6'10:/*_,14:/_, + 12'14=dl,2:O,1:/*!,5:/*OH,3'11:?O,6'10:/*_,14:/_, @-1,*\,-60,O,0~zb,?6`.7,-5:O,#.5,-1'-2:*/O!,-3:*/OH,-4:/*_,##, @7,\*,O,0,?6`.7,-5:O,#.5,-2:*/N?!,-1'-3:/*OH,-4:*/_,##, @8,\*,!2,?6`.7,-6:N,#.5,-2'-4:*/_ @@ -1349,38 +1349,38 @@ CAT:antibiotics;EN:Mirosamicin;MW:727.8791;EXA:1 : <-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, @8,\*,O,0,?6`.7,-5:O,#.5,-2:*/N?!,-1:/*OH,-4:*/_,##, - 5'13=dl,15=?3,-2=wf,-1=wb,-1:O,3:O,2:/*!,4'12:?O,{7,9,11'}:*/_,1:/*OH^-80, + 5'13=dl,15=?3,-2=wf,-1=wb,-1:O,3:O,2:/*!,4'12:?O,7'9'*11:*/_,1:/*OH^-80, @1,*\,!,O,!wb,?6`.7,-5:O,#.5,-3:/*OH,-4:*/_,-1'-2:/O! ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Chlortetracyclin;MW:478.88;EXA:1 : <30,Ph,-4'-3'-3=?6,16'19=dl,10'18:?O,7:*/_^-35,2:/Cl, - {5,7~zf^35,13~wf^60,14,16}:/OH,15:*/N?!,17:/?O!'NH2 + {5'7~zf^35'13~wf^60'14'16}:/OH,15:*/N?!,17:/?O!'NH2 ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Oxytetracyclin;MW:460.434;EXA:1 : <30,Ph,-4'-3'-3=?6,16'19=dl,10'18:?O,7:*/_^-35,11:*/OH, - {5,7~zf^35,13~wf^60,14,16}:/OH,15:*/N?!,17:/?O!'NH2 + {5'7~zf^35'13~wf^60'14'16}:/OH,15:*/N?!,17:/?O!'NH2 ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Tetracyclin;MW:444.435;EXA:1 : <30,Ph,-4'-3'-3=?6,16'19=dl,10'18:?O,7:*/_^-35, - {5,7~zf^35,13~wf^60,14,16}:/OH,15:*/N?!,17:/?O!'NH2 + {5'7~zf^35'13~wf^60'14'16}:/OH,15:*/N?!,17:/?O!'NH2 ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Doxycyclin;MW:444.43;EXA:1 : <30,Ph,-4'-3'-3=?6,16'19=dl,10'18:?O,7:*/_, - {5,13~wf^60,11~wf,14,16}:/OH,15:*/N?!,17:/?O!'NH2 + {5'13~wf^60'11~wf'14'16}:/OH,15:*/N?!,17:/?O!'NH2 ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Tiamulin;MW:493.74;EXA:1 : <-45.5,?8,-3=?5,@8,#.8,-210~zf,/_^60,45,56,##,&6~zb, - {3^-45,5,8}:*/_,@3,\*^30,!d,4:/*OH,11:?O,7:*/H^60, + {3^-45'5'8}:*/_,@3,\*^30,!d,4:/*OH,11:?O,7:*/H^60, @1,15,O!,?O!2,S,60,60,-60,N?2,!2 ; %------------------------------------------------------------------------------ @@ -1389,13 +1389,13 @@ CAT:antibiotics;EN:Rifampicin;MW:822.94;EXA:2 <30,Ph,6:/_^30,5:/OH,-6=?5,-3:O,-8=?6,-2'-4=dl,-1'-4:/OH, #1,@-2,\,NH,60,-60,60~dl,60,60~dl,-60, 60,-60,60,60,-60,60,-53,66,-53~dl,66`1.2,O,##,&$8, - ||,9'15:?O,16:/_,{20,24^30}:*/_,21'23:/*OH,{8^60,22,26^30}:/*_, + ||,9'15:?O,16:/_,{20'24^30}:*/_,21'23:/*OH,{8^60'22'26^30}:/*_, -4:/*O!,@-6,-30,O!,?O!,@$11,\,!d,N,!,|,?6,1:N,4:N? ; %============================================================================== CAT:pesticide;EN:BHC;MW:290.83;EXA:1 : -<30,?6,{1,2',3,4,5',6}:*/Cl +<30,?6,1'*2'3'4'*5'6:*/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:pp-DDT;MW:354.49;EXA:1 @@ -1425,7 +1425,7 @@ CAT:pesticide;EN:XMC;MW:179.2;EXA:- %------------------------------------------------------------------------------ CAT:pesticide;EN:Acrinathrin;MW:541.45;EXA:1 : -<-30,?3,{2^-35,2'^35}:*/_, +<-30,?3,{2^-35,*2^35}:*/_, @1,\,!d,!,?O,!O!,/?F?F!F,!,?F?F!F,@3,\,?O,!O!,/CN,!Ph,-4:/O!'Ph>rl ; %------------------------------------------------------------------------------ @@ -1487,7 +1487,7 @@ CAT:pesticide;EN:Ethofenprox;MW:376.5;EXA:1 CAT:pesticide;EN:Endrin;MW:380.91;EXA:1 : <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 + @2,210~wf`1.5,&5~wb,@7,210~zf`1.5,&10~zb,{1'2'5'6'12^-210'12^-150}:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Oxadiazon;MW:345.2;EXA:1 @@ -1528,7 +1528,7 @@ CAT:pesticide;EN:Quinoxyfen;MW:308.13;EXA:1 %------------------------------------------------------------------------------ CAT:pesticide;EN:Quitozene;MW:295.3;EXA:1 : -<30,Ph,{1,2,3,4,6}:/Cl,5:/NO2 +<30,Ph,1'2'3'4'6:/Cl,5:/NO2 ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Kresoxim-Methyl;MW:313.348;EXA:1 @@ -1584,7 +1584,7 @@ CAT:pesticide;EN:Thiuram;MW:240.43;EXA:1 %------------------------------------------------------------------------------ CAT:pesticide;EN:Probenazole;MW:223.25;EXA:1 : -<12,Ph,3=?5,9=dl,7:S,8:N,{7^35,7^-35}:?O,9:/O!2'!d +<12,Ph,3=?5,9=dl,7:S,8:N,{7^35'7^-35}:?O,9:/O!2'!d ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Penflufen;MW:317.41;EXA:1 @@ -1604,7 +1604,7 @@ CAT:pesticide;EN:Asulam;MW:230.2;EXA:1 %------------------------------------------------------------------------------ CAT:pesticide;EN:Imazosulfuron;MW:412.81;EXA:1 : -<-11.8,?6,3=?5,{1,5,7,9}=db,4'7:N,8:/Cl, +<-11.8,?6,3=?5,1'5'7'9=db,4'7:N,8:/Cl, @-1,\,S?O?O,!NH!,?O,!NH!,Ph,-1'-5:N,-2'-4:/O! ; %------------------------------------------------------------------------------ @@ -1646,7 +1646,7 @@ CAT:pesticide;EN:Diclofop-methyl;MW:341.2;EXA:1 %------------------------------------------------------------------------------ CAT:pesticide;EN:Cyhalothrin;MW:449.86;EXA:1 : -<-30,?3,{2^-35,2'^35}:*/_,@1,\,!d,/?F?F!F,!Cl, +<-30,?3,{2^-35'*2^35}:*/_,@1,\,!d,/?F?F!F,!Cl, @3,\,?O,!O!,/CN,!Ph,-4:/O!'Ph>rl ; %------------------------------------------------------------------------------ @@ -1662,7 +1662,7 @@ CAT:pesticide;EN:Diphenamid;MW:239.3;EXA:1 %------------------------------------------------------------------------------ CAT:pesticide;EN:Cyfluthrin;MW:434.3;EXA:1 : -<-30,?3,{2^-35,2'^35}:*/_, +<-30,?3,{2^-35'*2^35}:*/_, @1,\,!d,/Cl,!Cl,@3,\,?O,!O!,/CN,!Ph,-3:/F,-4:/O!'Ph>rl ; %------------------------------------------------------------------------------ @@ -1678,7 +1678,7 @@ CAT:pesticide;EN:Cyproconazole;MW:291.8;EXA:1 %------------------------------------------------------------------------------ CAT:pesticide;EN:Cypermethrin;MW:416.3;EXA:1 : -<-30,?3,{2^-35,2'^35}:*/_,@1,\,!d,/Cl,!Cl,@3,\,?O,!O!,/CN,!Ph,-4:/O!'Ph>rl +<-30,?3,{2^-35'*2^35}:*/_,@1,\,!d,/Cl,!Cl,@3,\,?O,!O!,/CN,!Ph,-4:/O!'Ph>rl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Simazine;MW:201.7;EXA:1 @@ -1730,13 +1730,13 @@ CAT:pesticide;EN:Thifluzamide;MW:528.08;EXA:1 CAT:pesticide;EN:Dieldrin;MW:380.895;EXA:1 : <30,?6`1.2,3=?6,6=dl,9=?3,-1:O,@2,148~wf`1.4,&5~wb, - @7,*\^145`1.3,&10~zb,{1,2,5,6,12^-210,12^-150}:/Cl + @7,*\^145`1.3,&10~zb,{1'2'5'6'12^-210'12^-150}:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Aldrin;MW:364.908;EXA:1 : <30,?6`1.3,3=?6,6'9=dl, - @2,210~wf`1.5,&5~wb,@7,210~zf`1.5,&10~zb,{1,2,5,6,11^-210,11^-150}:/Cl + @2,210~wf`1.5,&5~wb,@7,210~zf`1.5,&10~zb,{1'2'5'6'11^-210'11^-150}:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Tecnazene;MW:260.879;EXA:1 @@ -1756,12 +1756,12 @@ CAT:pesticide;EN:Tetraconazole;MW:372.14;EXA:1 %------------------------------------------------------------------------------ CAT:pesticide;EN:Tetradifon;MW:356.038;EXA:1 : -<30,Ph,@3,\,S?O?O,!Ph,{6,10,11,13}:/Cl +<30,Ph,@3,\,S?O?O,!Ph,6'10'11'13:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Thenylchlor;MW:323.835;EXA:1 : -<6,?5,2'5=dl,4:S,2:/O!,@3,\,!,N,7:/Ph'(6'2:/_)^-15,!,?O!2,Cl, +<6,?5,2'5=dl,4:S,2:/O!,@3,\,!,N,7^-15:/Ph'(6'2:/_),!,?O!2,Cl, ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Tebuconazole;MW:307.8;EXA:1 @@ -1776,7 +1776,7 @@ CAT:pesticide;EN:Tebufenpyrad;MW:333.86;EXA:1 %------------------------------------------------------------------------------ CAT:pesticide;EN:Tefluthrin;MW:418.736;EXA:1 : -<-30,?3,{2^-35,2'^35}:*/_,@1,\,!d,/?F?F!F,!Cl,@3,\,?O!,O!2,|,Ph,2'3'5'6:/F,4:/_ +<-30,?3,{2^-35'*2^35}:*/_,@1,\,!d,/?F?F!F,!Cl,@3,\,?O!,O!2,|,Ph,2'3'5'6:/F,4:/_ ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Terbutryn;MW:241.4;EXA:1 @@ -1851,7 +1851,7 @@ CAT:pesticide;EN:Bifenox;MW:342.14;EXA:- %------------------------------------------------------------------------------ CAT:pesticide;EN:Bifenthrin;MW:422.88;EXA:- : -<-30,?3,{2^-35,2'^35}:*/_, +<-30,?3,{2^-35'*2^35}:*/_, @1,\,!d,/Cl,!,?F?F!F,@3,\,?O,!O!,-60,Ph,-1:/_,-2:/Ph ; %------------------------------------------------------------------------------ @@ -1913,7 +1913,7 @@ CAT:pesticide;EN:Fenomiphos;MW:303.36;EXA:- %------------------------------------------------------------------------------ CAT:pesticide;EN:Fenarimol;MW:331.2;EXA:- : -<30,Ph,@3,\,!Ph,4'11:/Cl,7:/OH^30,7:/Ph'(3'5:N)^-30 +<30,Ph,@3,\,!Ph,4'11:/Cl,7:/OH^30,7^-30:/Ph'(3'5:N) ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Fenothiocarb;MW:253.4;EXA:- @@ -2118,7 +2118,7 @@ CAT:pesticide;EN:Fenvalerate;MW:419.91;EXA:- %------------------------------------------------------------------------------ CAT:pesticide;EN:Fenpropathrin;MW:349.4;EXA:- : -<-30,?3,{1^35,2^-35}:*/_,{1^-35,2^35}:/*_,@3,\,?O,!O!,/CN,!Ph,-4:/O!'Ph>rl +<-30,?3,{1^35'2^-35}:*/_,{1^-35'2^35}:/*_,@3,\,?O,!O!,/CN,!Ph,-4:/O!'Ph>rl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Fenpropimorph;MW:303.49;EXA:1 @@ -2128,7 +2128,7 @@ CAT:pesticide;EN:Fenpropimorph;MW:303.49;EXA:1 %------------------------------------------------------------------------------ CAT:pesticide;EN:Phthalide;MW:271.9;EXA:1 : -<30,Ph,3=?5,8:O,9:?O,{1,2,5,6}:/Cl +<30,Ph,3=?5,8:O,9:?O,1'2'5'6:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Butachlor;MW:311.85;EXA:- @@ -2163,7 +2163,7 @@ CAT:pesticide;EN:Fluquinconazole;MW:376.2;EXA:1 %------------------------------------------------------------------------------ CAT:pesticide;EN:Fludioxonil;MW:248.2;EXA:1 : -<30,Ph,5=?5,7'9:O,{8^-40,8^40}:/F,@4,\,|,?5,2'5=dl,-2:NH,-4:/CN +<30,Ph,5=?5,7'9:O,{8^-40'8^40}:/F,@4,\,|,?5,2'5=dl,-2:NH,-4:/CN ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Flucythrinate;MW:451.5;EXA:1 @@ -2183,8 +2183,7 @@ CAT:pesticide;EN:Fluvalinate;MW:502.92;EXA:1 %------------------------------------------------------------------------------ CAT:pesticide;EN:Flumioxazin;MW:354.337;EXA:1 : -<30,Ph,6:/F,3=?6,-1:O,-4:N,-3:?O,@-4,\,!,!t, - @1,\,|,?5,3=?6,3=dr,1:N,2'5:?O +<30,Ph,6:/F,3=?6,-1:O,-4:N,-3:?O,@-4,\,!,!t,@1,\,|,?5,3=?6,3=dr,1:N,2'5:?O ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Pretilachlor;MW:311.85;EXA:- @@ -2269,12 +2268,12 @@ CAT:pesticide;EN:Benoxacor;MW:260.1;EXA:- %------------------------------------------------------------------------------ CAT:pesticide;EN:Heptachlor;MW:373.35;EXA:1 : -<30,?6`1.3,3=?5,6'8=dl,@2,210~wf`1.5,&5~wb,{1,2,5,6,9,10^-210,10^-150}:/Cl +<30,?6`1.3,3=?5,6'8=dl,@2,210~wf`1.5,&5~wb,{1'2'5'6'9'10^-210'10^-150}:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Permethrin;MW:391.30;EXA:- : -<-30,?3,{2^-35,2'^35}:*/_,@1,\,!d,/Cl,!Cl,@3,\,?O!,O!2,Ph,-4:/O!'Ph>rl +<-30,?3,{2^-35'*2^35}:*/_,@1,\,!d,/Cl,!Cl,@3,\,?O!,O!2,Ph,-4:/O!'Ph>rl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Penconazole;MW:284.184;EXA:- @@ -2324,7 +2323,7 @@ CAT:pesticide;EN:Mefenacet;MW:298.4;EXA:- %------------------------------------------------------------------------------ CAT:pesticide;EN:Mefenpyr-diethyl;MW:373.23;EXA:- : -<18,?5,5=dl,4'5:N,3^65:/_,{1^12,3^-12}:/?O!'O!2,@4,-24,Ph,-3'-1:/Cl +<18,?5,5=dl,4'5:N,3^65:/_,{1^12'3^-12}:/?O!'O!2,@4,-24,Ph,-3'-1:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Mepronil;MW:269.3;EXA:- @@ -2339,7 +2338,7 @@ CAT:pesticide;EN:Molinate;MW:187.3;EXA:1 %------------------------------------------------------------------------------ CAT:pesticide;EN:Resmethrin;MW:338.4;EXA:1 : -<-30,?3,{2^-35,2'^35}:*/_,@1,\,!d,?!,3:/?O!'O!2,|,?5,3'5=dl,2:O,3:/!Ph +<-30,?3,{2^-35'*2^35}:*/_,@1,\,!d,?!,3:/?O!'O!2,|,?5,3'5=dl,2:O,3:/!Ph ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Lenacil;MW:234.3;EXA:- @@ -2366,7 +2365,7 @@ Ph,4:N,5=Ph,@-4,\,O,-60,<90,Cu,-90,O,60,Ph,-2=Ph,10:N,@4,&12~vf,@23,&12~vf CAT:pesticide;EN:Endosulfan;MW:406.904;EXA:1 : <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 + {8'9'10'11'12^-210'12^-150}:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Uniconazole-P;MW:291.779;EXA:1 @@ -2376,7 +2375,7 @@ CAT:pesticide;EN:Uniconazole-P;MW:291.779;EXA:1 %****************************************************************************** CAT:pesticide;EN:Azinphos-methyl;MW:317.318;EXA:- : -<-30,!O!,P,//S,/O!^160,!,S!2,|,?6,-3=?6,{2,4,8,10}=dl,1'3:N,6:?O +<-30,!O!,P,//S,/O!^160,!,S!2,|,?6,-3=?6,2'4'8'10=dl,1'3:N,6:?O ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Azoxystorbin;MW:403.394;EXA:1 @@ -2447,7 +2446,7 @@ CAT:pesticide;EN:Carbaryl;MW:201.22;EXA:- %------------------------------------------------------------------------------ CAT:pesticide;EN:Carpropamid;MW:334.665;EXA:- : -<-30,?3,1:/_,{2^-35,2'^35}:*/Cl,3^70:/!,@3,\,?O!,NH,!?!,Ph,-3:/Cl +<-30,?3,1:/_,{2^-35'*2^35}:*/Cl,3^70:/!,@3,\,?O!,NH,!?!,Ph,-3:/Cl ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Cumyluron;MW:302.802;EXA:- @@ -2512,7 +2511,7 @@ CAT:pesticide;EN:Cyprodinil;MW:225.295;EXA:- %------------------------------------------------------------------------------ CAT:pesticide;EN:Simeconazole;MW:293.417;EXA:- : -<36,?5,1'3'5:N,1'4=dl,@3,30,!,/OH^30,!2,Si,??!,7:/Ph'(4:/F)^-30, +<36,?5,1'3'5:N,1'4=dl,@3,30,!,/OH^30,!2,Si,??!,7^-30:/Ph'(4:/F), ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Dimethirimol;MW:209.29;EXA:- @@ -2708,12 +2707,12 @@ CAT:pesticide;EN:Lactofen;MW:461.78;EXA:- %------------------------------------------------------------------------------ CAT:pesticide;EN:Linuron;MW:249.1;EXA:- : -<30,Ph,{1,6}:/Cl,@3,\,NH!,?O!,N?!,O! +<30,Ph,1'6:/Cl,@3,\,NH!,?O!,N?!,O! ; %------------------------------------------------------------------------------ CAT:pesticide;EN:Lufenuron;MW:511.15;EXA:- : -<30,Ph,{2,4}:/F, +<30,Ph,2'4:/F, @3,\,?O,!NH!,?O,!NH!,Ph,-1'-4:/Cl,@-3,\,O!,/F^35,/F^-35,!,/F,!,?F?F!F ; %****************************************************************************** @@ -2729,7 +2728,7 @@ CAT:antibacterial;EN:Sulfatiazole;MW:255.31;EXA:- %------------------------------------------------------------------------------ CAT:antibacterial;EN:Chlopidol;MW:192.039;EXA:- : -<30,Ph,{1,3}:/_,2:N,4'6:/Cl,5:/OH +<30,Ph,1'3:/_,2:N,4'6:/Cl,5:/OH ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Sulfadiadine;MW:250.276;EXA:- @@ -2754,7 +2753,7 @@ CAT:antibacterial;EN:Sulfapyrizine;MW:249.288;EXA:- %------------------------------------------------------------------------------ CAT:antibacterial;EN:Marbofloxacin;MW:362.361;EXA:- : -<30,Ph,{3,2--7}=?6,9=dl,6:/F,7'13:N,11:O,9:/COOH,10:?O,13:/_,1:/?6'(1:N)'(4:N?) +<30,Ph,3'(2--7)=?6,9=dl,6:/F,7'13:N,11:O,9:/COOH,10:?O,13:/_,1:/?6'(1:N)'(4:N?) ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Sulfamerazine;MW:264.303;EXA:- @@ -2769,7 +2768,7 @@ CAT:antibacterial;EN:Trimethoprim;MW:290.323;EXA:- %------------------------------------------------------------------------------ CAT:antibacterial;EN:Ofloxacin;MW:361.373;EXA:- : -<30,Ph,{3,2--7}=?6,9=dl,7:N,11:O, +<30,Ph,3'(2--7)=?6,9=dl,7:N,11:O, 6:/F,9:/COOH,10:?O,13:/_,1:/?6'(1:N)'(4:N?) ; %------------------------------------------------------------------------------ @@ -2886,7 +2885,7 @@ CAT:antibacterial;EN:Flubendazole;MW:313.288;EXA:- %------------------------------------------------------------------------------ CAT:antibacterial;EN:Flumequine;MW:261.225;EXA:- : -<30,Ph,{3,2--7}=?6,9=dl,7:N,6:/F,9:/COOH,10:?O,13:/_ +<30,Ph,3'(2--7)=?6,9=dl,7:N,6:/F,9:/COOH,10:?O,13:/_ ; %------------------------------------------------------------------------------ 34;CAT:antibacterial;EN:Sulfanitran;MW:335.334;EXA:- @@ -2896,7 +2895,7 @@ CAT:antibacterial;EN:Flumequine;MW:261.225;EXA:- %------------------------------------------------------------------------------ CAT:antibacterial;EN:Xylazine;MW:220.334;EXA:- : -<30,?6,3=dl,2:S,4:N,@3,\,NH!,Ph,{-5,-1}:/_ +<30,?6,3=dl,2:S,4:N,@3,\,NH!,Ph,-5'-1:/_ ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:Famphur;MW:325.3;EXA:- @@ -2907,7 +2906,7 @@ CAT:antibacterial;EN:Famphur;MW:325.3;EXA:- CAT:antibacterial;EN:Lincomycin;MW:406.54;EXA:1 : <6,?5,5:N,5:*/_,2:*/!2, - @3,\*,?O,!NH!,!wb,?6,-1:O,{-3',-4,-5}:*/OH,-2:/*S!,8:/?!'OH^-30>lr + @3,\*,?O,!NH!,!wb,?6,-1:O,*-3'-4'-5:*/OH,-2:/*S!,8:/?!'OH^-30>lr ; %------------------------------------------------------------------------------ CAT:antibacterial;EN:2-acethylamino-5-nitrothiazole;MW:187.178;EXA:- @@ -2949,19 +2948,19 @@ CAT:biological;EN:Okadaic acid;MW:805.00;EXA:2 : <30,?6,@4,?6,@-4,\,!3,<-12,?5,@-3,<-12,?6,-3=?6,@-3,*\,!3, ?6,@-4,?6,@6,\,!,/*_^-40,*/OH^20,!,?O!,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:/_,{12,31,37'}:*/_,27://_,28:/OH,3'29:/*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:/_,12'31'*37:*/_,27://_,28:/OH,3'29:/*OH ; %------------------------------------------------------------------------------ CAT:antibiotics;EN:Vancomycin;MW:1449.25;EXA:2 : <-30,#1,!12,1'3'12=zf,7=wf,60,60,Ph,@-3,\,O,!Ph,@-4,\,O,!Ph,@-3,\,&1, @7,&26,@$1,60,60,NH,60,-60,Ph,@-1,\,Ph,@-2,&4,##, - {36,3^40,6,9,12}:?O,2'5'8'11:NH,{1,4^180,7'^-60,10'^60,14'^60,35^-60}:*/H, - 41'43'46:/OH,{14,35'}:*/OH,{17,34^15}:/Cl,38^180:*/COOH, + {36'3^40'6'9'12}:?O,2'5'8'11:NH,{1'4^180'*7^-60'*10^60'*14^60'35^-60}:*/H, + 41'43'46:/OH,14'*35:*/OH,{17'34^15}:/Cl,38^180:*/COOH, @10,*\^-60,60,?O!,NH2,@13,*\,NH!,?O!,/??!,*/H^60,!z,NH!, - @23,\,O,!z,|,?6`.7,2:O,3^10:*/!OH,{4',5}:*/OH, - @-1,\*,O,!wb,|,?6`.7,6:O,{3'^35,5}:*/_,3^-35:/NH2,4:/*OH, + @23,\,O,!z,|,?6`.7,2:O,3^10:*/!OH,*4'5:*/OH, + @-1,\*,O,!wb,|,?6`.7,6:O,{*3^35'5}:*/_,3^-35:/NH2,4:/*OH, ; %------------------------------------------------------------------------------ CAT:biological;EN:Maitotoxin;MW:3425.86;EXA:2 @@ -2969,15 +2968,15 @@ CAT:biological;EN:Maitotoxin;MW:3425.86;EXA:2 <55.8,?6,-4=?7,-4'-3'-3'-3=?6,@-3,\,!3,?6,-4'-3'-3'-3=?6,@-3,\,?6,-3=?6, @-3,\,!3,60,<-30,?6,-3=?6,@-3,30,<30,?6,-3'-3=?6,-3=?7,-4'-3'-3=?6, @-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, - {3,8,13,17,21,33,38,42,56,70,84,92,101,106,111,128,138,142,146,150}:/*H^-60, - {4,14,22,34,39,43,47',57',71',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}:*/_^60`1,{80,88,97,108',115,120,124}:/*_^-60`1, - @$6,\,|,!11,60~dr,-60,60,OH,{2',7,10}:*/OH,{1,3,8'}:*/_,11://_,12:/_, + {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, + 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'*47'*57'*71'81'89'98'102'116'121'125'129'133:*/H^60, + 6'46'50'53'60'67'74:*/H^-60, + 9'18'85'93'112'139'143'147:*/_^60`1,80'88'97'*108'115'120'124:/*_^-60`1, + @$6,\,|,!11,60~dr,-60,60,OH,*2'7'10:*/OH,1'3'*8:*/_,11://_,12:/_, @6,\,O,30,SO3Na, @$36,-45~zf,O,30,SO3Na, @$150,\,|,!7,1'2:/*OH,4:*/_,5:/*_,7=dl diff --git a/graphics/mcf2graph/mcf2graph.mp b/graphics/mcf2graph/mcf2graph.mp index 6c39e90ebb..791ca88d19 100644 --- a/graphics/mcf2graph/mcf2graph.mp +++ b/graphics/mcf2graph/mcf2graph.mp @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% mcf2graph ver 5.13 Copyright (c) 2013-2024 Akira Yamaji +% mcf2graph ver 5.14 Copyright (c) 2013-2024 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, @@ -22,7 +22,7 @@ % This package is located at : http://www.ctan.org/pkg/mcf2graph % Suggestion or request mail to : mcf2graph@gmail.com %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -message "* This is mcf2graph ver 5.13 2024.11.10"; +message "* This is mcf2graph ver 5.14 2024.11.17"; tracingstats:=1; prologues:=3; warningcheck:=0; %------------------------------------------------------------------------------------------------- newinternal string EN_; @@ -54,7 +54,7 @@ for s="??!","!?!","!!!","!?","?!","??","*/*","/*","*/","//","**","##","||","\\": rw[incr rw_cnt]:=s; lenw[rw_cnt]:=length(s); endfor %------------------------------------------------------------------------------------------------- let DIV= /; let MUL= *; let LT= <; let GT= >; let AND= &; let :: = : ; let == = =; let ef=elseif; -let ISP=intersectionpoint; def ]]]=] ] ] enddef; let +++ = ++; let +- = +; +let ISP=intersectionpoint; def ]]]=] ] ] enddef; let +++ = ++; %------------------------------------------------------------------------------------------------- def ext(text t)= sw_ext_all:=1; def EXT_ALL = t enddef; enddef; def ext_clear= sw_ext_all:=0; def EXT_ALL = enddef; enddef; @@ -73,7 +73,7 @@ vardef fsl(expr n)(expr s)= s&(substring(0,n-length(s)) of blanks) enddef; vardef fdr(expr n)(expr s)= if length(decimal(s))>n: substring (0,n) of decimal(s) else: fsr(n)(decimal(s)) fi enddef; vardef fdl(expr n)(expr s)= fsl(n)(decimal(s)) enddef; -vardef Incr suffix $ == $:=$+-1; $ enddef; +vardef Incr suffix $ == $:=$+1; $ enddef; %================================================================================================= default_library:="main_lib.mcf"; default_temp_file:="temp.mcf"; mpfont:="uhvr8r"; atomfont:="draw"; defaultfont:=mpfont; @@ -131,8 +131,8 @@ def def_com(expr n)(text tx)= nA:=n; forsuffixes list=tx:: list:=nA; nA:=nA+1; e def_com(-4090)(_com,_jp_atom,_jp_absA,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_line,_tmp_line,_chg_len, _get_len,_ring_len,_tmp_len,_rot_ang,_adj_ang,_chg_env,_tmp_env,_set_colorA,_set_colorB, _group_si,_group_dm,_group_wf,_group_zf,_set_adr,_mk_bond,_set_atom,_arrange_ang,_chg_atom, - _tmp_rot,_fuse,_size_atom,_numeric,_jump_at,_set_add,_chg_add,_nop,_mark,_moff,_term,_len_s, - _len_e,_len_ss,_len_ee,_group_s,_group_e,_rest,_charge,_from,_until, + _tmp_rot,_fuse,_fuse_di,_size_atom,_numeric,_numeric_inv,_jump_at,_set_add,_chg_add,_nop, + _mark,_moff,_term,_len_s,_len_e,_len_ss,_len_ee,_group_s,_group_e,_rest,_charge,_from,_until, si,dl,dl_,dr,dr_,db,dm,dm_,tm,wf,wb,bd,bz,zf,zb,dt,wv,nl,vf,vb,nb,wf_r,wb_r,bd_r,arc_lb,arc_br, arc_lbr,arc_ltr,si_,wf_,wb_,zf_,zb_,wv_,bd_); %------------------------------------------------------------------------------------------------- @@ -255,6 +255,7 @@ def endfigm= %--------------------------------------------------------------------------------------------- restore_par(parameter_list); endgroup; + message EN; enddef; %================================================================================================= def readm(text s)= @@ -308,13 +309,13 @@ def putm= if ex_row>=1: ext(scantokens(ex)) fi enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -vardef define_parts(text t)= pcode_num:=pcode_num+-1; read_mcf(pcode_num)(t); pcode_num enddef; -vardef abs_adress primary n = if n LT 0:: (n+-360)-4095 else:: n-4095 fi enddef; +vardef define_parts(text t)= pcode_num:=pcode_num+1; read_mcf(pcode_num)(t); pcode_num enddef; +vardef abs_adress primary n = if n LT 0:: (n+360)-4095 else:: n-4095 fi enddef; primarydef a from_until b = (_from,a),(_until,b) enddef; primarydef a op_quot b = add_parts(a,b) enddef; -tertiarydef a bond__bond b = (a,b) enddef; -tertiarydef a bond___bond b = (a+-2000,b) enddef; -tertiarydef a bond____bond b = (a+-2000,b+-2000) enddef; +primarydef a bond__bond b = (a,b) enddef; +primarydef a bond___bond b = (a+2000,b) enddef; +primarydef a bond____bond b = (a+2000,b+2000) enddef; tertiarydef a op_equ b = if (known a)and(known b):: change_bond(a,b) else:: _nop fi enddef; tertiarydef a op_col b = if (known a)and(known b):: change_atom(a,b) else:: _nop fi enddef; tertiarydef a op_hat b = if known b:: (_tmp_rot,b),a else:: _nop,a fi enddef; @@ -336,7 +337,7 @@ def group_wv secondary n = /n~wv enddef; def group_nb secondary n = /n~nb endde def read_mcf(expr n)(text t)= begingroup if unknown inside_mc:: - save /,//,/*,*/,**,*/*,~,^,`,',<,>,:,=,+,\,\\,*\,\*,*\*,@,@$,$,&,&$,#,##,{,},|,||,_, + save /,//,*,/*,*/,**,*/*,~,^,`,',<,>,:,=,\,\\,*\,\*,*\*,@,@$,$,&,&$,#,##,{,},|,||,_, --,---,----,CP,CA,CC,DL,FR,inside_mc; inside_mc:=1; | :=mark_adress; || :=reset_adress; ##:=reset_length; _:=NO_ATOM; \:=0; \\:=zero_dm; *\:=zero_wf; \*:=zero_zf; *\*:=zero_wv; let ' == op_quot; @@ -348,6 +349,7 @@ def read_mcf(expr n)(text t)= let FR == fuse_ring_bonds; def DL(expr p)==CA(_set_line,dl,p) enddef; def CB(expr p)==CP(_mk_bond,p) enddef; def CC(expr p)==CP(_com,p) enddef; def $ ==abs_adress enddef; def &$ ==&.$ enddef; def { ==read_adress( enddef; + def * primary p == (_numeric_inv,p) enddef; fi %---------------------------------------------------------------------------------------------- pcode_cnt[n]:=0; @@ -382,8 +384,8 @@ enddef; %------------------------------------------------------------------------------------------------- vardef read_adress(text t)= save :,'; - let : == from_until; def ' == +-2000 enddef; - pcode_int:=pcode_int+-1; + let ' == , ; let : == from_until; + pcode_int:=pcode_int+1; nA:=0; for list==t:: if known list:: @@ -406,7 +408,27 @@ vardef read_adress(text t)= enddef; %------------------------------------------------------------------------------------------------- vardef add_parts(expr a,b)= - if (a LT pcode_emb_start)and(b LT pcode_emb_start):: + if (pair a)and(pair b):: + pcode_com[Incr pcode_int][1]:=xpart a; pcode_par[pcode_int][1]:=ypart a; + pcode_com[Incr pcode_int][2]:=xpart b; pcode_par[pcode_int][2]:=ypart b; + pcode_cnt[pcode_int]:=2; + elseif pair a:: + pcode_com[Incr pcode_int][1]:=xpart a; pcode_par[pcode_int][1]:=ypart a; + if b>=pcode_emb_start:: pcode_com[pcode_int][2]:=b; + else:: pcode_com[pcode_int][2]:=_numeric; pcode_par[pcode_int][2]:=b; + fi + pcode_cnt[pcode_int]:=2; + elseif pair b:: + if a>=pcode_int_start:: + pcode_com[a][Incr pcode_cnt[a]]:=xpart b; pcode_par[a][pcode_cnt[a]]:=ypart b; + elseif a>=pcode_emb_start:: + pcode_com[Incr pcode_int][1]:=a; + pcode_com[pcode_int][2]:=xpart b; pcode_par[pcode_int][2]:=ypart b; pcode_cnt[pcode_int]:=2; + else:: + pcode_com[Incr pcode_int][1]:=_numeric; pcode_par[pcode_int][1]:=a; + pcode_com[pcode_int][2]:=xpart b; pcode_par[pcode_int][2]:=ypart b; pcode_cnt[pcode_int]:=2; + fi + elseif (a LT pcode_emb_start)and(b LT pcode_emb_start):: pcode_com[Incr pcode_int][1]:=_numeric; pcode_par[pcode_int][1]:=a; pcode_com[pcode_int][2]:=_numeric; pcode_par[pcode_int][2]:=b; pcode_cnt[pcode_int]:=2; elseif (a>=pcode_int_start)and(b LT pcode_int_start):: @@ -421,7 +443,7 @@ enddef; def fuse_ring(expr a,b) = CP(_jp_bond,a) CP(_rot_ang,180) CP(_get_len,a) CC(_len_s) CP(_chg_len,_ring_len) for i==1 upto b-2:: CB(360 DIV b) endfor - CC(_len_e) if a<=0:: CP(_cyc_eB,a-b+-2) else:: CP(_cyc_eB,a) fi + CC(_len_e) if a<=0:: CP(_cyc_eB,a-b+2) else:: CP(_cyc_eB,a) fi enddef; %------------------------------------------------------------------------------------------------- def fuse_ring_bonds(expr s,e,b,c) = @@ -430,31 +452,29 @@ def fuse_ring_bonds(expr s,e,b,c) = ef b==5:: if c==2:: CP(_chg_len,1.25) CB(80) ef c==3:: CP(_chg_len,1.1) CB(78) CB(72) fi ef b==4:: CP(_chg_len,1.225) CB(105) fi - CC(_len_e) if e<=0:: CP(_cyc_eB,e-c+-1) else:: CP(_cyc_eB,e) fi + CC(_len_e) if e<=0:: CP(_cyc_eB,e-c+1) else:: CP(_cyc_eB,e) fi enddef; %------------------------------------------------------------------------------------------------- def fuse_ring_size(expr a,b,c) = CP(_jp_bond,a) CP(_rot_ang,180) CC(_len_s) CP(_chg_len,c DIV 10) - if b==5:: CB(72-((c-9) MUL 1.5)) CB(72+-(c-9)) CB(72+-(c-9)) - ef b==6:: CB(60-(c-8)) for i==1 upto 3:: CB(60+-((c-8) DIV 2)) endfor - ef b==7:: CB(360 DIV 7-(c-8)) for i==1 upto 4:: CB(360 DIV 7+-((c-8) DIV 2.5)) endfor - ef b==8:: CB(45-(c-8)) for i==1 upto 5:: CB(45+-((c-8) DIV 3)) endfor + if b==5:: CB(72-((c-9) MUL 1.5)) CB(72+(c-9)) CB(72+(c-9)) + ef b==6:: CB(60-(c-8)) for i==1 upto 3:: CB(60+((c-8) DIV 2)) endfor + ef b==7:: CB(360 DIV 7-(c-8)) for i==1 upto 4:: CB(360 DIV 7+((c-8) DIV 2.5)) endfor + ef b==8:: CB(45-(c-8)) for i==1 upto 5:: CB(45+((c-8) DIV 3)) endfor fi - CC(_len_e) if a<=0:: CP(_cyc_eB,a-b+-2) else:: CP(_cyc_eB,a) fi + CC(_len_e) if a<=0:: CP(_cyc_eB,a-b+2) else:: CP(_cyc_eB,a) fi enddef; %================================================================================================= vardef change_bond(expr a,b) = - if known b:: pcode_int:=pcode_int+-1; nC:=0; + if known b:: pcode_int:=pcode_int+1; nC:=0; if numeric b:: if (b>=si)and(b<=bd_):: if a>=pcode_int_start:: for i==1 upto pcode_cnt[a]:: - if pcode_com[a][i]==_numeric:: - if pcode_par[a][i]<=1800:: CA(_set_line,b,pcode_par[a][i]) - ef b==dl:: CA(_set_line,dr,pcode_par[a][i]-2000) - ef b==dr:: CA(_set_line,dl,pcode_par[a][i]-2000) - else:: CA(_set_line,b,pcode_par[a][i]-2000) - fi + if pcode_com[a][i]==_numeric:: CA(_set_line,b,pcode_par[a][i]) + elseif pcode_com[a][i]==_numeric_inv:: + if b==dl:: CA(_set_line,dr,pcode_par[a][i]) + ef b==dr:: CA(_set_line,dl,pcode_par[a][i]) fi fi endfor else:: CP(_set_adr,a) CP(_set_line,b) @@ -467,7 +487,7 @@ vardef change_bond(expr a,b) = if b==Ph1:: fuse_ring(pcode_par[a][i],6) DL(-2) DL(-4) ef b==Ph2:: fuse_ring(pcode_par[a][i],6) DL(-1) DL(-3) DL(-5) ef (b>=?5[11])and(b<=?8[15]):: fuse_ring_size(a,pcode_com[b][1],pcode_par[b][1]) - else:: fuse_ring(pcode_par[a][i],b-?3+-3) fi + else:: fuse_ring(pcode_par[a][i],b-?3+3) fi else:: if b==?6:: if (pcode_com[a][i]<=1800)and(pcode_par[a][i]<=1800):: @@ -490,7 +510,7 @@ vardef change_bond(expr a,b) = if b==Ph1:: fuse_ring(a,6) DL(-2) DL(-4) ef b==Ph2:: fuse_ring(a,6) DL(-1) DL(-3) DL(-5) ef (b>=?5[11])and(b<=?8[15]):: fuse_ring_size(a,pcode_com[b][1],pcode_par[b][1]) - else:: fuse_ring(a,b-?3+-3) + else:: fuse_ring(a,b-?3+3) fi fi ef pair a:: @@ -505,13 +525,13 @@ vardef change_bond(expr a,b) = fi fi fi - elseif color b:: cntC:=cntC+-1; color_list[cntC]:=b; CA(_set_colorB,cntC,a) fi + elseif color b:: cntC:=cntC+1; color_list[cntC]:=b; CA(_set_colorB,cntC,a) fi pcode_cnt[pcode_int]:=nC; pcode_int fi enddef; %------------------------------------------------------------------------------------------------- vardef change_atom(expr a,b)= - if known b:: pcode_int:=pcode_int+-1; nC:=0; + if known b:: pcode_int:=pcode_int+1; nC:=0; if numeric b:: if (b GT pcode_emb_start)and(b<=pcode_atm_end):: CA(_chg_atom,b,a) ef b==NH:: CA(_chg_atom,N,a) if sw_expand==0:: CP(_tmp_line,nl) fi @@ -529,25 +549,22 @@ vardef change_atom(expr a,b)= CC(_group_s) if a>=pcode_emb_start:: for i==1 upto pcode_cnt[a]:: - if pcode_com[a][i]==_numeric:: - if pcode_par[a][i]<=1800:: CA(xpart(b),ypart(b),pcode_par[a][i]) - ef xpart(b)==_group_wf:: CA(_group_zf,ypart(b),pcode_par[a][i]-2000) - ef xpart(b)==_group_zf:: CA(_group_wf,ypart(b),pcode_par[a][i]-2000) - else:: CA(xpart(b),ypart(b),pcode_par[a][i]) - fi + if pcode_com[a][i]==_numeric:: CA(xpart(b),ypart(b),pcode_par[a][i]) + elseif pcode_com[a][i]==_numeric_inv:: + if xpart(b)==_group_wf:: CA(_group_zf,ypart(b),pcode_par[a][i]) + ef xpart(b)==_group_zf:: CA(_group_wf,ypart(b),pcode_par[a][i]) fi else:: CP(pcode_com[a][i],pcode_par[a][i]) fi endfor else:: CA(xpart(b),ypart(b),a) fi CC(_group_e) - ef color b:: cntC:=cntC+-1; color_list[cntC]:=b; CA(_set_colorA,cntC,a) + ef color b:: cntC:=cntC+1; color_list[cntC]:=b; CA(_set_colorA,cntC,a) fi pcode_cnt[pcode_int]:=nC; pcode_int fi enddef; %------------------------------------------------------------------------------------------------- -def pcode_add(expr c,p)= - nC:=nC+-1; pcode_com[pcode_int][nC]:=c; pcode_par[pcode_int][nC]:=p; enddef; +def pcode_add(expr c,p)= pcode_com[pcode_int][Incr nC]:=c; pcode_par[pcode_int][nC]:=p; enddef; def pcode_add_adr(expr c,p,a)= if a>=pcode_emb_start:: for i==1 upto pcode_cnt[a]:: @@ -1177,7 +1194,7 @@ enddef; vardef erase_char(expr s)= sS:=""; if (length(s)>=4)and(s<>"COOH"): - for i=1 upto length(s): sC:=subc(i,s); if scan_c(sC,"{}_^+-")=0: sS:=sS&sC; fi endfor sS + for i=1 upto length(s): sC:=subc(i,s); if scan_c(sC,"{}_^+")=0: sS:=sS&sC; fi endfor sS else: s fi enddef; diff --git a/graphics/mcf2graph/mcf_exa_soc.mp b/graphics/mcf2graph/mcf_exa_soc.mp index fb035d8c53..69bbbb7ae8 100644 --- a/graphics/mcf2graph/mcf_exa_soc.mp +++ b/graphics/mcf2graph/mcf_exa_soc.mp @@ -1,8 +1,8 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% MCF metapost souce file example by Akira Yamaji 2024.11.10 +% MCF metapost souce file example by Akira Yamaji 2024.11.17 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -if unknown mcftograph: input mcf2graph; fi %%% it must be version 5.13 -message "* mcf_template 2024.11.10"; +if unknown mcftograph: input mcf2graph; fi %%% it must be version 5.14 +message "* mcf_template 2024.11.17"; message ""; %------------------------------------------------------------------------------ fsize:=(30mm,20mm); diff --git a/graphics/mcf2graph/mcf_example.pdf b/graphics/mcf2graph/mcf_example.pdf Binary files differindex f9dcc76b2f..ea478b5802 100644 --- a/graphics/mcf2graph/mcf_example.pdf +++ b/graphics/mcf2graph/mcf_example.pdf diff --git a/graphics/mcf2graph/mcf_example.tex b/graphics/mcf2graph/mcf_example.tex index 0563d13841..88a85283d9 100644 --- a/graphics/mcf2graph/mcf_example.tex +++ b/graphics/mcf2graph/mcf_example.tex @@ -1,7 +1,7 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Example of MCF Typeset with LuaLaTeX(luamplib) by A.Yamaji 2024.11.10 +% Example of MCF Typeset with LuaLaTeX(luamplib) by A.Yamaji 2024.11.17 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% ** mcf2graph.mf must be version 5.13 +% ** mcf2graph.mf must be version 5.14 % ** use mcf_library.mcf % ** typeset by LuaLaTeX(luamplib) %------------------------------------------------------------------------- @@ -29,7 +29,7 @@ Author : Akira Yamaji \quad Date : \today \\ Located at : http://www.ctan.org/pkg/mcf2graph \end{center} -{\small *use 'mcf2grapf.mp' ver 5.13 \quad +{\small *use 'mcf2grapf.mp' ver 5.14 \quad *typeset with LuaLaTeX \quad *use molecular library file 'main\_lib.mcf' \\ ** FM(fm):molecular formula (calculated) \quad diff --git a/graphics/mcf2graph/mcf_manual.pdf b/graphics/mcf2graph/mcf_manual.pdf Binary files differindex dc1904af2d..5b5231e315 100644 --- a/graphics/mcf2graph/mcf_manual.pdf +++ b/graphics/mcf2graph/mcf_manual.pdf diff --git a/graphics/mcf2graph/mcf_manual.tex b/graphics/mcf2graph/mcf_manual.tex index 5b413a27ef..6020299292 100644 --- a/graphics/mcf2graph/mcf_manual.tex +++ b/graphics/mcf2graph/mcf_manual.tex @@ -1,7 +1,7 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format manual by Akira Yamaji 2024.11.10 +% Molecular Coding Format manual by Akira Yamaji 2024.11.17 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% ** mcf2graph.mf must be version 5.13 +% ** mcf2graph.mf must be version 5.14 % ** use main_lib.mcf % ** typeset by LuaLaTeX(luamplib) %---------------------------------------------------------------------------- @@ -37,7 +37,7 @@ \author{Akira Yamaji} \date{\today} \maketitle -\begin{center} mcf2graph version 5.13 \end{center} +\begin{center} mcf2graph version 5.14 \end{center} \begin{center} Located at http://www.ctan.org/pkg/mcf2graph \end{center} \begin{center} Suggestion or request mail to: mcf2graph@gmail.com \end{center} %----------------------------------------------------------------------------- @@ -98,7 +98,6 @@ beginfigm \(<30,NH2,!~wb,/!COOH,!,COOH) endfigm \\ \begin{mplibcode} % L-Glutamic acid -%%%%%%%beginfigm \(<30,NH2,!~wb,/''(!2,COOH),!,COOH) endfigm beginfigm \(<30,NH2,!~wb,/!2'COOH,!,COOH) endfigm % L-Lysine beginfigm \(<30,NH2,!~wb,/!4'NH2,!,COOH) endfigm @@ -167,7 +166,7 @@ beginfigm ratio_chain_ring:=1; %---------------------------------------------------------------------- \(<15,-30,45,-45,60,$300,$0, - {1^$15,2^$345,3^$30,4^$345}:/_~dt,{5,6}=vf + {1^$15'2^$345'3^$30'4^$345}:/_~dt,5'6=vf ) ++( defaultscale:=0.5; @@ -198,7 +197,7 @@ beginfigm ratio_chain_ring:=1; %---------------------------------------------------------------------- \(<-30,!6, - {1^-120,2^60,3^-60,4^60,5^-60,6^60}:/_~dt + {1^-120'2^60'3^-60'4^60'5^-60'6^60}:/_~dt ) ++( defaultscale:=0.5; @@ -504,8 +503,8 @@ dr_ : duble right over line dm_ : duble over line <30,!8,!,60,90`18, -{2~si_,4~wf_,6~wb_,8~zf_,10~zb_, - 12~bd_,14~dl_,16~dr_,18~dm_}:/_`2 +{2~si_'4~wf_'6~wb_'8~zf_'10~zb_' + 12~bd_'14~dl_'16~dr_'18~dm_}:/_`2 \end{verbatim} %----------------------------------------- \begin{mplibcode} @@ -514,8 +513,8 @@ beginfigm #(75mm,20mm); ratio_chain_ring:=1; \(<30,!18,$90`1.5,90`15.5, - {2~si_,4~wf_,6~wb_,8~zf_,10~zb_, - 12~bd_,14~dl_,16~dr_,18~dm_}:/_`2) + {2~si_'4~wf_'6~wb_'8~zf_'10~zb_' + 12~bd_'14~dl_'16~dr_'18~dm_}:/_`2) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -530,14 +529,14 @@ wb_r : wedge backward (half width) #1.25,-30~wf_r,30~bd_r`1,30~wb_r, 120,O,30,&1,##,#.5,6^$90:/!OH, - {1^$-90,2^$90,3^$-90,4^$90}:/OH, + {1^$-90'2^$90'3^$-90'4^$90}:/OH, \end{verbatim} %----------------------------------------- \begin{mplibcode} beginfigm #(75mm,16mm); @(0.05,0.5)\(#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, - #.5,{1^$-90,2^$90,3^$-90,4^$90}:/OH,6^$90:/!OH) + #.5,{1^$-90'2^$90'3^$-90'4^$90}:/OH,6^$90:/!OH) defaultscale:=0.6; @(0.5,0.7)\(0~wf_r) ++(label.lft("wf_r:",A1);) @(0.5,0.2)\(0~wf) ++(label.lft("wf:",A1);) @@ -793,8 +792,8 @@ endfigm \end{mplibcode} %----------------------------------------------------------------------------- \begin{verbatim} -?6,{-3,-4,-4,-2,-2,-4,-4}=?6 -?6,{4,8,13,20,25,28,33}=?6 +?6,-3'-4'-4'-2'-2'-4'-4=?6 +?6,4'8'13'20'25'28'33=?6 \end{verbatim} %----------------------------------------- \begin{mplibcode} @@ -802,7 +801,7 @@ beginfigm #(70mm,20mm) #@(2mm,2mm) sw_numbering:=Bond; sw_trimming:=1; - \(<30,?6,{-3,-4,-4,-2,-2,-4,-4}=?6,{4,8,13,20,25,28,33}=dt) + \(<30,?6,-3'-4'-4'-2'-2'-4'-4=?6,4'8'13'20'25'28'33=dt) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -824,7 +823,7 @@ beginfigm #(75mm,20mm) #@(2mm,2mm) sw_numbering:=Bond; ##(1,.9) - @( 0,.5)\(<30,?6,{3,11--4}=?6,11'4=dt,12'15=bd_r) + @( 0,.5)\(<30,?6,{3,11--4}=?6,11'4=dt,{12:15}=bd_r) ++(defaultscale:=0.4; label("(1)",p0);) ##(1,.9) @(.5,.5)\(<30,?6,3=?6,{11--4}=?5,11'4=dt,{12:14}=bd_r) @@ -843,7 +842,7 @@ endfigm 16---4=?6 : fuse 3/6 ring to B16..B4 16---4=?5 : fuse 2/5 ring to B16..B4 -1:?6,{3,10,16---4}=?6 +1:?6,3'10'(16---4)=?6 2:?6,3'10=?6,16---4=?5 \end{verbatim} @@ -866,7 +865,7 @@ endfigm 21----4=?6 : fuse 2/6 ring to B21..B4 -<-30,?6,{3,10,15,21----4}=?6 +<-30,?6,3'10'15'(21----4)=?6 \end{verbatim} %----------------------------------------- @@ -874,7 +873,7 @@ endfigm beginfigm #(60mm,20mm) #@(2mm,2mm) sw_numbering:=Bond; - \(<-30,?6,3'10'15=?6,21----4=?6,21'4=dt,22'23=bd_r) + \(<-30,?6,3'10'15'(21----4)=?6,21'4=dt,22'23=bd_r) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -976,7 +975,7 @@ endfigm \begin{verbatim} <30,!17,2:/_,3:/!,4:/!2,7:/iPr, 8:/tBu,10:/''(Ph`0.6)^-15, - {11,12,13'}:*/_,{15,16,17'}:/*_ + 11'12'*13:*/_,15'16'*17:/*_ \end{verbatim} %----------------------------------------- \begin{mplibcode} @@ -985,7 +984,7 @@ beginfigm sw_numbering:=Atom; numbering_end:=17; \(<30,!17,2:/_,3:/!,4:/!2,7:/iPr,8:/tBu,10:/''(Ph`0.6)^-15, - {11,12,13'}:*/_,{15,16,17'}:/*_) + 11'12'*13:*/_,15'16'*17:/*_) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -993,7 +992,7 @@ endfigm \begin{verbatim} ~,^,` : change type,angle,length -<30,!6,{2~wf,4~zf,6^-30,8^$120}:/_ +<30,!6,{2~wf'4~zf'6^-30'8^$120}:/_ \end{verbatim} %----------------------------------------- \begin{mplibcode} @@ -1001,7 +1000,7 @@ beginfigm #(60mm,18mm) #@(2mm,2mm) sw_trimming:=1; sw_numbering:=Atom; numbering_end:=9; - \(<30,!8`1,{2~wf,4~zf,6^-30,8^$120}:/_) + \(<30,!8`1,{2~wf'4~zf'6^-30'8^$120}:/_) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -1034,8 +1033,8 @@ endfigm >vt : vertical environment ?4, -{3^-90,3^-30,3^90}:/!3>hz, -{1^-60,1,1^60}:/!3>vt +{3^-90'3^-30'3^90}:/!3>hz, +{1^-60'1'1^60}:/!3>vt \end{verbatim} %----------------------------------------- \begin{mplibcode} @@ -1043,8 +1042,8 @@ beginfigm #(50mm,25mm); sw_trimming:=1; ratio_chain_ring:=1; - \(?4,{3^-90,3^-30,3^90}:/!3>hz, - {1^-60,1,1^60}:/!3>vt + \(?4,{3^-90'3^-30'3^90}:/!3>hz, + {1^-60'1'1^60}:/!3>vt ) ++(defaultscale:=0.5; labeloffset:=2bp; label.rt(">hz",A8); @@ -1065,8 +1064,8 @@ endfigm >rl : right-left environment <-30,!6, -{3^-30,3,3^30}:/!3>lr, -{5^-30,5,5^30}:/!3>rl +{3^-30'3'3^30}:/!3>lr, +{5^-30'5'5^30}:/!3>rl \end{verbatim} %----------------------------------------- \begin{mplibcode} @@ -1075,8 +1074,8 @@ beginfigm #(40mm,18mm); sw_trimming:=0; \(<-30,!6, - {3^-30,3,3^30}:/!3>lr, - {5^-30,5,5^30}:/!3>rl) + {3^-30'3'3^30}:/!3>lr, + {5^-30'5'5^30}:/!3>rl) ++(defaultscale:=0.5; labeloffset:=2bp; label.lft(">lr",A11); label.lft(">lr",A15); @@ -1115,15 +1114,15 @@ endfigm \begin{verbatim} >{90,-90,...} : rotate 90,-90,... -<30,!6,6>{90,-90,90,-90,90}:/!5 +<30,!6,6>{90'-90'90'-90'90}:/!5 \end{verbatim} %----------------------------------------- \begin{mplibcode} beginfigm #(60mm,20mm); - \(<30,!6,6>{90,-90,90,-90,90}:/!5) + \(<30,!6,6>{90'-90'90'-90'90}:/!5) ++(defaultscale:=0.5; labeloffset:=2bp; - label.lft(">{90,-90,90,-90,90}",A13); + label.lft(">{90'-90'90'-90'90}",A13); label.rt(">90",A12); label.lft(">-90",A11); label.rt(">90",A10); @@ -1259,7 +1258,7 @@ endfigm beginfigm #(75mm,12mm) |<(8mm) sw_numbering:=Atom; numbering_end:=15; - \(<30,!14,{2,6:10,14}:/_~bd_r`0.5) + \(<30,!14,{2'6:10'14}:/_~bd_r`0.5) endfigm \end{mplibcode} %----------------------------------------------------------------------------- @@ -2393,7 +2392,7 @@ beginfigm B3m..A3+B2up#1.5aw..{A3down}A3; ) %--------------------------------------- - @(1,0)\(<30,?6,{1,5}=dl,4://NH2) + @(1,0)\(<30,?6,1'5=dl,4://NH2) %--------------------------------------- ++( labeloffset:=.7aw; @@ -2419,7 +2418,7 @@ beginfigm drawarrow B3m..A3+B2up#1.5aw..{A3down}A3; ) %------------------------------------------- - @(1,0)\(<30,?6,{1,5}=dl,4://NH2) + @(1,0)\(<30,?6,1'5=dl,4://NH2) %------------------------------------------- ++(labeloffset:=.7aw; label.top(plus,A7); @@ -2672,10 +2671,10 @@ beginfigm '`( %---------------------------------------------------- "#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, ", - "#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH, ", + "#.5,{1^$-90'2^$90'3^$-90}:/OH,6^$90:/!OH, ", "@4,$-50~arc_lb`1,O,$50~arc_br`1,<$0, ", "|,#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, ", - "#.5,{2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH ") + "#.5,{2^$90'3^$-90'4^$-90}:/OH,6^$90:/!OH ") %---------------------------------------------------- #(50mm,20mm) \\ endfigm @@ -2687,10 +2686,10 @@ beginfigm '`( %------------------------------------------------------- "#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, ", - "#.5,{1^$-90,2^$90,3^$-90}:/OH,6^$90:/!OH, ", + "#.5,{1^$-90'2^$90'3^$-90}:/OH,6^$90:/!OH, ", "@4,$-50~arc_lb`1,O,$50~arc_br`1,<$0, ", "|,#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, ", - "#.5,{2^$90,3^$-90,4^$-90}:/OH,6^$90:/!OH ") + "#.5,{2^$90'3^$-90'4^$-90}:/OH,6^$90:/!OH ") %------------------------------------------------------- #(50mm,20mm) \\ endfigm @@ -2706,9 +2705,9 @@ beginfigm %----------------------------------------------------------------------- "<30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1, ", " 14:O,13:/*Et,1'9://O, ", - " {2',4,6^-35,8,10',12^35}:/*_, ", - " {6^35,11,12^-35}:*/OH, ", - " @$3,\*,O,30~zb,|,?6`.7,6:O,#.5,{5~wf,3^35}:/_,4:/*OH,3^-35:/*O!,##, ", + " {*2'4'6^-35'8'*10'12^35}:/*_, ", + " {6^35'11'12^-35}:*/OH, ", + " @$3,\*,O,30~zb,|,?6`.7,6:O,#.5,{5~wf'3^35}:/_,4:/*OH,3^-35:/*O!,##, ", " @$5,\*^30`1.7,O,!~zb,|,?6`.7,6:O,#.5,5:/*_,2:*/OH,3:/*N?! ") %----------------------------------------------------------------------- \\ @@ -2730,9 +2729,9 @@ beginfigm %----------------------------------------------------------------------- "<30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1, ", " 14:O,13:/*Et,1'9://O, ", - " {2',4,6^-35,8,10',12^35}:/*_, ", - " {6^35,11,12^-35}:*/OH, ", - " @$3,\*,O,30~zb,|,?6`.7,6:O,#.5,{5~wf,3^35}:/_,4:/*OH,3^-35:/*O!,##, ", + " {*2'4'6^-35'8'*10'12^35}:/*_, ", + " {6^35'11'12^-35}:*/OH, ", + " @$3,\*,O,30~zb,|,?6`.7,6:O,#.5,{5~wf'3^35}:/_,4:/*OH,3^-35:/*O!,##, ", " @$5,\*^30`1.7,O,!~zb,|,?6`.7,6:O,#.5,5:/*_,2:*/OH,3:/*N?! ") %----------------------------------------------------------------------- \\ @@ -2752,9 +2751,9 @@ beginfigm '`( %------------------------------------------------------------------ "?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, ", + " 4:??,6:/_,{3^-60'15}:*/OH,8:/*H^-60,9:*/_^60,10://O, ", " @1,\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph, ", - " @7,\*,O,-45,//O,60,Ph,{11>rl,12'^-15>lr}:*/O!'?O! ") + " @7,\*,O,-45,//O,60,Ph,{11>rl'*12^-15>lr}:*/O!'?O! ") %------------------------------------------------------------------ #(140mm,30mm) if \*(mc)=0: @@ -2773,9 +2772,9 @@ beginfigm '`( %------------------------------------------------------------------- "?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, ", + " 4:??,6:/_,{3^-60'15}:*/OH,8:/*H^-60,9:*/_^60,10://O, ", " @1,\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph, ", - " @7,\*,O,-45,//O,60,Ph,{11>rl,12'^-15>lr}:*/O!'?O! ") + " @7,\*,O,-45,//O,60,Ph,{11>rl'*12^-15>lr}:*/O!'?O! ") %------------------------------------------------------------------- #(160mm,40mm) if \*(mc)=0: @(0, 0.5)\(scantokens(mc)) @@ -2819,12 +2818,12 @@ row[1][3]="<30,Ph,3=?6,9=dl,10:O,7://O,@9,\,Ph,2'6'14'15:/OH" row[1][4]=";" row[2][1]="CAT:biological;EN:Lycorine;MW:287.315;EXA:1" row[2][2]=":" -row[2][3]="<30,Ph,-4'-2=?6,{6,9--12}=?5,13=dl,8:N,15'17:O," -row[2][4]="{9'^180,10^60}:*/H,{13,14'}:*/OH" +row[2][3]="<30,Ph,-4'-2=?6,6'(9--12)=?5,13=dl,8:N,15'17:O," +row[2][4]="{*9^180'10^60}:*/H,13'*14:*/OH" row[2][5]=";" row[3][1]="CAT:biological;EN:Morphine;MW:285.343;EXA:1" row[3][2]=":" -row[3][3]="<30,Ph,{2,-4}=?6,1---12=?5,-1:O,-1=zb," +row[3][3]="<30,Ph,2'-4=?6,1---12=?5,-1:O,-1=zb," row[3][4]="@7,60~wf`0.75,70~si_`1.3,45,N!,&9~wb,15=dl,6:/OH,8^180:*/H,12:/*OH" row[3][5]=";" row[4][1]="CAT:biological;EN:Piperine;MW:285.343;EXA:1" @@ -3247,7 +3246,7 @@ file name = 'temp-mc.aux' <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, + 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 \end{verbatim} %------------------------------------------------------------------------ @@ -3402,8 +3401,8 @@ M END "<30,?6,-3'-4=?6, ", " -5=?3,-2=wf,-1=wb,6=?5,-4=?6,-5=wf, ", " 13'15'17'20:O,3'12'21://O, ", - " {4~wf^60,8~zf^60,18^35,18^-35}:/_, ", - " {1^60,5^180,16^60}:/*H, ", + " {4~wf^60'8~zf^60'18^35'18^-35}:/_, ", + " {1^60'5^180'16^60}:/*H, ", " @14,\*,|,?5,1'4=dl,3:O ") %--------------------------------------- \\ @@ -3417,8 +3416,8 @@ M END #(80mm,50mm) '`( %----------------------------------------- - "<30,?6,3=dl,{3,5^35,5^-35}:/_, ", - " @4,\,|,!18,{1,3,5,7,9,11,13,15,17}=dr,", + "<30,?6,3=dl,{3'5^35'5^-35}:/_, ", + " @4,\,|,!18,1'3'5'7'9'11'13'15'17=dr, ", " 3'7'12'16:/_, ", " |,?6,6=dl,{6,2^35,2^-35}:/_ ") %----------------------------------------- @@ -3433,3 +3432,4 @@ M END \texttt{\printindex} %------------------------------------------------------------------------ \end{document} +} diff --git a/graphics/mcf2graph/template_lib.mcf b/graphics/mcf2graph/template_lib.mcf index 44df4dbc83..7c79a7528e 100644 --- a/graphics/mcf2graph/template_lib.mcf +++ b/graphics/mcf2graph/template_lib.mcf @@ -1,7 +1,7 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% mcf template file mcf_template.mcf by Akira Yamaji 2024.11.10 +% mcf template file mcf_template.mcf by Akira Yamaji 2024.11.17 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% must use version 5.13 +% must use version 5.14 % tag1:var1;tag2:var2;tag3:var3 ..... % first character of line "%" comment out % first character of line ":" start MCF @@ -22,9 +22,9 @@ Cat:biological;EN:Paclitaxel;MW:853.918;EXA:1 %------------------------------------------------------------------- : %%%%%%% start MCF %%%%%% ?6,5=dl,@3,#1,36,45,45,45,45,##,&5,-4=?6,-4=?4,-1=wb,-3=wf,-1:O, - 4:??,6:/_,{3^-60,15}:*/OH,8:/*H^-60,9:*/_^60,10://O, + 4:??,6:/_,{3^-60'15}:*/OH,8:/*H^-60,9:*/_^60,10://O, @1,\,O!,?O!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph, - @7,\*,O,-45,//O,60,Ph,{11>rl,12'^-15>lr}:*/O!+?O! + @7,\*,O,-45,//O,60,Ph,{11>rl'*12^-15>lr}:*/O!'?O! %------------------------------------------------------------------- * %%%%%% start ext(...) %%%%%% defaultscale:=0.5; @@ -45,10 +45,10 @@ Cat:biological;EN:Erythromycin;MW:733.93 %------------------------------------------------------------------- : %%%%%%% start MCF %%%%%% <30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1, - 14:O,13:/*!,{1,9}://O, - {2',4,6^-35,8,10',12^35}:/*_, - {6^35,11,12^-35}:*/OH, - @$3,\*,O,30~zb,|,?6`.7,6:O,#.5,{5~wf,3^35}:/_,4:/*OH,3^-35:/*O!,##, + 14:O,13:/*!,1'9://O, + {*2'4'6^-35'8'*10'12^35}:/*_, + {6^35'11'12^-35}:*/OH, + @$3,\*,O,30~zb,|,?6`.7,6:O,#.5,{5~wf'3^35}:/_,4:/*OH,3^-35:/*O!,##, @$5,\*^30`1.7,O,!~zb,|,?6`.7,6:O,#.5,5:/*_,2:*/OH,3:/*N?! %------------------------------------------------------------------- * %%%%%% start ext(...) %%%%%% @@ -67,7 +67,7 @@ EN:chain strech direction ratio_chain_ring:=1; %------------------------------------------------------------------- : %%%%%%% start MCF %%%%%% - ?4,{3^-90,3^-30,3^90}:/!3>hz,{1^-60,1,1^60}:/!3>vt + ?4,{3^-90'3^-30'3^90}:/!3>hz,{1^-60'1'1^60}:/!3>vt %------------------------------------------------------------------- + %%%%%% start add(...) %%%%%% defaultscale:=0.5; diff --git a/graphics/mcf2graph/template_soc.mp b/graphics/mcf2graph/template_soc.mp index d35240318c..6f76ffb586 100644 --- a/graphics/mcf2graph/template_soc.mp +++ b/graphics/mcf2graph/template_soc.mp @@ -1,8 +1,8 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% MCF compile template file by Akira Yamaji 2024.11.10 +% MCF compile template file by Akira Yamaji 2024.11.17 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -if unknown mcftograph: input mcf2graph; fi %%% it must be version 5.13 -message "* mcf_template 2024.11.10"; +if unknown mcftograph: input mcf2graph; fi %%% it must be version 5.14 +message "* mcf_template 2024.11.17"; message ""; %------------------------------------------------------------------------------ %%%%ext(defaultscale:=.3; label.rt(EN,(0,0));) |