texlive[60133] Master/texmf-dist: mcf2graph (1aug21)
commits+karl at tug.org
commits+karl at tug.org
Sun Aug 1 22:35:25 CEST 2021
Revision: 60133
http://tug.org/svn/texlive?view=revision&revision=60133
Author: karl
Date: 2021-08-01 22:35:25 +0200 (Sun, 01 Aug 2021)
Log Message:
-----------
mcf2graph (1aug21)
Modified Paths:
--------------
trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
trunk/Master/texmf-dist/doc/metapost/mcf2graph/README
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex
trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG 2021-08-01 20:35:09 UTC (rev 60132)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG 2021-08-01 20:35:25 UTC (rev 60133)
@@ -1,6 +1,18 @@
*******************************************************************************
- Changelog of mcf2graph software package by Akira Yamaji 2021-07-18
+ Changelog of mcf2graph software package by Akira Yamaji 2021-08-01
*******************************************************************************
+[ver. 4.70 / 2021-08-01]
+ -change syntax of @(x,y)
+ @(x,y) : Move (x,y) from current position
+ @$(x,y) : Move (x,y) from origin(@1)
+ -add bond type for glycan
+ arc_lb : arc left > bottom
+ arc_br : arc bottom > right
+ arc_lbr : arc left > bottom > right
+ arc_ltr : arc left > top > right
+ -update mcf_data_base.mcf
+ -update MCF manual,example
+
[ver. 4.69 / 2021-07-18]
-add bond type wf_r,wb_r,bd_r for steric ring
-update mcf_data_base.mcf
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/README
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2021-08-01 20:35:09 UTC (rev 60132)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2021-08-01 20:35:25 UTC (rev 60133)
@@ -1,7 +1,7 @@
********************************************************************************
mcf2graph : Convert Molecular Coding Format to graphics with METAFONT/METAPOST
Author : Akira Yamaji
- version : 4.69 2021-07-18
+ version : 4.70 2021-08-01
E-mail : mcf2graph at gmail.com
Located at : http://www.ctan.org/pkg/mcf2graph
********************************************************************************
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf 2021-08-01 20:35:09 UTC (rev 60132)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_data_base.mcf 2021-08-01 20:35:25 UTC (rev 60133)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% molecular data base file mcf_data_base.mcf by Akira Yamaji 2021.07.18
+% molecular data base file mcf_data_base.mcf by Akira Yamaji 2021.08.01
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% tag1:var1;tag2:var2;tag3:var3 .....
% first character of line "%" comment out
@@ -43,7 +43,7 @@
+
<30,NH2,!~wb,/?!,!,COOH
+------------------------------------------------------------------------------
-Cat:biological;EN:L-Leucine;MW:131.16;EXA:-
+Cat:biological;EN:L-Leucine;MW:131.16;EXA:1
+
<30,NH2,!~wb,/'(!,?!),!,COOH
+------------------------------------------------------------------------------
@@ -75,7 +75,7 @@
+
<30,NH2,!~wb,/'(!Ph,-3:/OH),!,COOH
+------------------------------------------------------------------------------
-Cat:biological;EN:L-Triptophan;MW:204.21;EXA:1
+Cat:biological;EN:L-Triptophan;MW:204.21;EXA:-
+
<30,NH2,!~wb,!,COOH, at 2,\,!,<24,|,?5,-4=Ph,2=dr,5=dl,4:NH
+------------------------------------------------------------------------------
@@ -112,74 +112,147 @@
<30,NH2,!~wb,!,COOH, at 2,\,!,|,?5,{1,3}=dl,3:N,5:NH
+------------------------------------------------------------------------------
%==============================================================================
-Cat:biological;EN:Citrate;MW:192.12;EXA:3
+Cat:biological;EN:L-DOPA;MW:197.19;EXA:-
+
+<30,NH2,!~wb,!,COOH, at 2,\,!,Ph,{-3,-4}:/OH
++------------------------------------------------------------------------------
+Cat:biological;EN:Ornithine;MW:132.16;EXA:-
++
+<30,NH2,!~wb,/'(!3,NH2),!,COOH
++------------------------------------------------------------------------------
+Cat:biological;EN:Citrulline;MW:175.2;EXA:-
++
+<30,NH2,!~wb,/'(!3,NH,!,//O,!,NH2),!,COOH
++------------------------------------------------------------------------------
+Cat:biological;EN:GABA;MW:103.12;EXA:-
++
+<30,NH2,!4,COOH
++------------------------------------------------------------------------------
+%==============================================================================
+Cat:biological;EN:Citrate;MW:192.12;EXA:-
++
<30,COOH,!,!2`1.2,!,COOH, at -4`1,\,COOH,4:/OH
+------------------------------------------------------------------------------
-Cat:biological;EN:cis-Aconitate;MW:174.11;EXA:3
+Cat:biological;EN:cis-Aconitate;MW:174.11;EXA:-
+
<30,COOH,!2,!~dr,!,COOH, at -4`1,\,COOH
+------------------------------------------------------------------------------
-Cat:biological;EN:Isocitrate;MW:192.12;EXA:3
+Cat:biological;EN:Isocitrate;MW:192.12;EXA:-
+
<30,COOH,!4,COOH, at -3,\`1,COOH,4:/OH
+------------------------------------------------------------------------------
-Cat:biological;EN:Oxalosuccinate;MW:190.11;EXA:3
+Cat:biological;EN:Oxalosuccinate;MW:190.11;EXA:-
+
<30,COOH,!,!2`1.2,//O,!,COOH, at -4,\`1,COOH
+------------------------------------------------------------------------------
-Cat:biological;EN:alfa-Ketoglutarate;MW:146.1;EXA:3
+Cat:biological;EN:alfa-Ketoglutarate;MW:146.1;EXA:-
+
<30,COOH,!3,//O,!,COOH
+------------------------------------------------------------------------------
-Cat:biological;EN:Succinate;MW:118.09;EXA:3
+Cat:biological;EN:Succinate;MW:118.09;EXA:-
+
<30,COOH,!3,COOH
+------------------------------------------------------------------------------
-Cat:biological;EN:Fumarate;MW:116.07;EXA:3
+Cat:biological;EN:Fumarate;MW:116.07;EXA:-
+
<30,COOH,!,!~dr,!,COOH
+------------------------------------------------------------------------------
-Cat:biological;EN:L-Malate;MW:132.07;EXA:3
+Cat:biological;EN:L-Malate;MW:132.07;EXA:-
+
<30,COOH,!3,COOH,3:/OH
+------------------------------------------------------------------------------
-Cat:biological;EN:Oxaloacetate;MW:132.07;EXA:3
+Cat:biological;EN:Oxaloacetate;MW:132.07;EXA:-
+
<30,COOH,!,//O,!2,COOH
+------------------------------------------------------------------------------
%==============================================================================
-Cat:biological;EN:Glucose;MW:180.16;EXA:-
+Cat:biological;EN:Glucose 1;MW:180.16;EXA:1
+
<30,?6,5:O,2:*/OH,{1,3}:/*OH,4:*/*OH,6:*/!OH
+------------------------------------------------------------------------------
-Cat:biological;EN:Glucose;MW:180.16;EXA:-
+Cat:biological;EN:Glucose 2;MW:180.16;EXA:1
+
<-30,OH,!2,*/OH,!,/*OH,!,/*OH,!,/*OH,!,//O,!,H
+------------------------------------------------------------------------------
-Cat:biological;EN:Fructose;MW:180.16;EXA:-
+Cat:biological;EN:D-Glucose;MW:180.16;EXA:1
+
+hexose_hp,{1^$-90,2^$90,3^$-90,4^$-90}:/OH`-.5,6^$90:/!OH`-.5
++------------------------------------------------------------------------------
+Cat:biological;EN:Fructose 1;MW:180.16;EXA:1
++
<30,OH,!2,/*OH,!,*/OH,!,*/OH,!,//O,!2,OH
+------------------------------------------------------------------------------
-Cat:biological;EN:Fructose;MW:180.16;EXA:-
+Cat:biological;EN:Fructose 2;MW:180.16;EXA:1
+
<-18,?5,5:O,1^-48:*/*!OH,1^48:/OH,2:/*OH,3:*/OH,4:/*!OH
+------------------------------------------------------------------------------
-Cat:biological;EN:Glucose(1);MW:180.16;EXA:1
+Cat:biological;EN:D-Fluctose;MW:180.16;EXA:1
+
-#1,-60~wf_r,75~bd_r,-30~wb_r,130,O,75,&1,##,
-{1^$-160,2^$175,3^$-60}:/OH`-.5,4:*/*OH`-.5,6:/!OH^$90`-.5
+Pyranose_hp,1^$-90:/OH,{2^$-90,3^$90}:/OH`-.45,{1^$90,4^$-90}:/!OH`-.45
+------------------------------------------------------------------------------
-Cat:biological;EN:Glucose(2);MW:180.16;EXA:1
+Cat:biological;EN:D-Galactose;MW:180.16;EXA:1
+
-#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##,
- {1^$-90,2^$90,3^$-90,4^$90}:/OH`-.5,6^$90:/!OH`-.5
+hexose_hp,{1^$90,2^$90,3^$-90,4^$-90}:/OH`-.5,6^$90:/!OH`-.5
+------------------------------------------------------------------------------
-Cat:biological;EN:Fluctose;MW:180.16;EXA:-
+Cat:biological;EN:D-Mannose;MW:180.16;EXA:1
+
-#1.4,-35~wf_r,35~bd_r`1,30~wb_r,130`1.66,O,&1,##,
- 1^$-90:/OH,{2^$-90,3^$90}:/OH`-.45,{1^$90,4^$90}:/!OH`-.45
+hexose_hp,{1^$-90,2^$90,3^$90,4^$-90}:/OH`-.5,6^$90:/!OH`-.5
+------------------------------------------------------------------------------
+Cat:biological;EN:L-Fucose;MW:164.16;EXA:1
++
+hexose_hp,{1^$-90,,2^$-90,3^$90,4^$90}:/OH`-.5,6^$-90:/_`.5
++------------------------------------------------------------------------------
+Cat:biological;EN:D-Ribose;MW:150.13;EXA:1
++
+Pyranose_hp,{2^$-90,3^$-90,4^$90}:/OH`-.45,1^$90:/!OH`-.45
++------------------------------------------------------------------------------
+Cat:biological;EN:D-Deoxyribose;MW:134.13;EXA:1
++
+Pyranose_hp,{2^$-90,4^$90}:/OH`-.45,1^$90:/!OH`-.45
++------------------------------------------------------------------------------
+Cat:biological;EN:D-Glucosamine;MW:179.17;EXA:1
++
+hexose_hp,{1^$-90,2^$90,4^$-90}:/OH`-.5,3^$-90:/NH2,6^$90:/!OH`-.5
++------------------------------------------------------------------------------
+Cat:biological;EN:N-acetyl-glucosamine;MW:221.21;EXA:-
++
+hexose_hp,{1^$-90,2^$90,4^$-90}:/OH`-.5,3^$-90>lr:/NHCO!,6^$90:/!OH`-.5
++------------------------------------------------------------------------------
+Cat:biological;EN:Glucuronic acid;MW:194.14;EXA:1
++
+hexose_hp,{1^$-90,2^$90,3^$-90,4^$-90}:/OH`-.5,6^$90:/COOH`-.5
++------------------------------------------------------------------------------
+Cat:biological;EN:Maltose;MW:342.3;EXA:1
++
+hexose_hp,{1^$-90,2^$90,3^$-90}:/OH`-.5,6^$90:/!OH`-.5,
+ @4,$-50~arc_lb`1,O,$50~arc_br`1,<$0,
+ |,hexose_hp,{2^$90,3^$-90,4^$-90}:/OH`-.5,6^$90:/!OH`-.5
++------------------------------------------------------------------------------
+Cat:biological;EN:Sucrose;MW:342.3;EXA:1
++
+hexose_hp,{1^$-90,2^$90,3^$-90}:/OH`-.5,6^$90:/!OH`-.5,
+ @4,$-50~arc_lb`1,O,$50~arc_br`1,<$0,
+ |,#1.4,-35~wf_r,35~bd_r`1,30~wb_r,130`1.66,O,&1,##,
+ {2^$-90,3^$90}:/OH`-.45,{1^$90,4^$-90}:/!OH`-.45
++------------------------------------------------------------------------------
+Cat:biological;EN:Lactose;MW:342.3;EXA:1
++
+hexose_hp,{1^$90,2^$90,3^$-90}:/OH`-.5,6^$90:/!OH`-.5,
+ @4,$0~arc_ltr,O,$0~arc_lbr,
+ |,hexose_hp,{2^$90,3^$-90,4^$-90}:/OH`-.5,6^$90:/!OH`-.5,
++------------------------------------------------------------------------------
+Cat:biological;EN:Cellobiose;MW:342.3;EXA:1
++
+hexose_hp,{1^$-90,2^$90,3^$-90}:/OH`-.5,6^$90:/!OH`-.5,
+ @4,$0~arc_lbr,O,$0~arc_ltr,
+ |,hexose_hp,{2^$90,3^$-90,4^$-90}:/OH`-.5,6^$90:/!OH`-.5
++------------------------------------------------------------------------------
+Cat:biological;EN:Trehalose;MW:342.3;EXA:1
++
+hexose_hp,{1^$-90,2^$90,3^$-90}:/OH`-.5,6^$90:/!OH`-.5,
+ @4,@(1,0),|,hexose_hp,{1^$-90,2^$90,3^$-90}:/OH`-.5,6^$90:/!OH`-.5,
+ ||, at 4,$-37~arc_lb`3.25,O,&10~arc_br
++------------------------------------------------------------------------------
%==============================================================================
Cat:biological;EN:Geraniol;MW:154.25;EXA:1
+
@@ -197,44 +270,27 @@
+
<-30,!!,!2,SO,!,S,!2,!!
+------------------------------------------------------------------------------
-%==============================================================================
-Cat:synthetic;EN:Benzene;MW:78.11;EXA:3
+Cat:biological;EN:Benzoic acid;MW:122.12;EXA:-
+
-<30,Ph
-+------------------------------------------------------------------------------
-Cat:synthetic;EN:Phenol;MW:94.11;EXA:3
-+
-<30,Ph,3:/OH
-+------------------------------------------------------------------------------
-Cat:synthetic;EN:Aniline;MW:93.13;EXA:3
-+
-<30,Ph,3:/NH2
-+------------------------------------------------------------------------------
-Cat:synthetic;EN:Picric acid;MW:229.10;EXA:3
-+
-<30,Ph,{1,3,5}:/NO2,2:/OH
-+------------------------------------------------------------------------------
-Cat:biological;EN:Benzoic acid;MW:122.12;EXA:3
-+
<30,Ph,3:/COOH
+------------------------------------------------------------------------------
-Cat:biological;EN:Gallic acid;MW:170.12;EXA:3
+Cat:biological;EN:Gallic acid;MW:170.12;EXA:-
+
<30,Ph,3:/COOH,{1,5,6}:/OH
+------------------------------------------------------------------------------
-Cat:biological;EN:Salicylic acid;MW:138.12;EXA:3
+Cat:biological;EN:Salicylic acid;MW:138.12;EXA:-
+
<30,Ph,3:/COOH,4:/OH
+------------------------------------------------------------------------------
-Cat:biological;EN:Cinnamic acid;MW:148.16;EXA:3
+Cat:biological;EN:Cinnamic acid;MW:148.16;EXA:-
+
<30,Ph, at 3,\,!!,!,COOH
+------------------------------------------------------------------------------
-Cat:biological;EN:Cinnamaldehyde;MW:132.16;EXA:3
+Cat:biological;EN:Cinnamaldehyde;MW:132.16;EXA:-
+
<30,Ph, at 3,\,!!,!,CHO
+------------------------------------------------------------------------------
-Cat:biological;EN:Caffeic acid;MW:180.16;EXA:3
+Cat:biological;EN:Caffeic acid;MW:180.16;EXA:1
+
<30,Ph,{1,6}:/OH, at 3,\,!!,!,COOH
+------------------------------------------------------------------------------
@@ -242,7 +298,6 @@
+
<30,Ph,2:/OH,3:/O!,5:/CHO
+------------------------------------------------------------------------------
-%==============================================================================
Cat:biological;EN:Stearic acid;MW:284.48;EXA:1
+
<30,!17,COOH
@@ -255,7 +310,6 @@
+
<30,!18,OH,14=dr,-3:*/OH,-2:/*NH2
+------------------------------------------------------------------------------
-%==============================================================================
Cat:biological;EN:Tocopherol;MW:430.717;EXA:1
+
<30,Ph,3=?6,7:O,{1,2,5}:/_,8:/*_^60,6:/OH, at 8,\,|,!12,{4,8}:/*_,12:/_
@@ -284,7 +338,7 @@
Cat:biological;EN:Thiamine;MW:300.81;EXA:1
+
<30,Ph,4:/NH2, at 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
+ @-3,\,!2,OH,8:p_^72, at 8,@(3.5,1.5),Cl,n_^15
+------------------------------------------------------------------------------
Cat:biological;EN:Gibberellin A3;MW:346.379;EXA:1
+
@@ -310,309 +364,283 @@
+
<-30,COOH,!,/*NH2,!3,//O,!,NH,!,*/!SH,!,//O,!,NH,!2,COOH
+------------------------------------------------------------------------------
-%==============================================================================
-Cat:synthetic;EN:Hexaphenylbenzene;MW:534.6876;EXA:1
+Cat:biological;EN:Trenbolone;MW:270.37;EXA:1
+
-<30,Ph,{1,2,3,4,5,6}:/Ph
+<30,?6,{3,10}=?6,13=?5,{2,11,15}=dl,1://O,12:*/_^60,-1:/*OH,9:*/H^60,11:/*H^-60
+------------------------------------------------------------------------------
-Cat:synthetic;EN:Naphthalene;MW:128.17;EXA:3
+Cat:biological;EN:Luciferin;MW:280.33;EXA:1
+
-<30,Ph,3=Ph1
+<30,Ph,3=?5, at 8,\,?5,{9,16}=dl,{9,14}:N,{7,11}:S,1:/OH,-2:*/COOH
+------------------------------------------------------------------------------
-Cat:synthetic;EN:Anthracene;MW:178.23;EXA:3
+Cat:biological;EN:Chlorophyll a;MW:893.509;EXA:1
+
-<30,Ph,3=Ph1,6=Ph1
+<-36,#1,?5, at 3,\,54,?5, at -2,\,54,?5, at -2,\,54,?5, at -2,\,&5, at 6,22,70,&8,##,
+ {4,6,8,10,14,16,18,21,23,27}=dl, at 4,\`1.48~vf,Mg,&17~vb, at 11,&27, at 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}:/_
+------------------------------------------------------------------------------
-Cat:synthetic;EN:Phenanthrene;MW:178.23;EXA:3
-+
-<30,Ph,4=Ph1,6=Ph1
-+------------------------------------------------------------------------------
-Cat:synthetic;EN:Naphthacene;MW:228.3;EXA:3
-+
-<30,Ph,6=Ph1,3=Ph1,-3=Ph1
-+------------------------------------------------------------------------------
-Cat:synthetic;EN:Chrysene;MW:228.3;EXA:3
-+
-<30,Ph2,6=Ph1,4=Ph1,-4=Ph1
-+------------------------------------------------------------------------------
-Cat:synthetic;EN:Pyrene;MW:202.25;EXA:3
-+
-<30,Ph2,6=Ph1,4=Ph1,(16,7)=?6[3],-2=dl
-+------------------------------------------------------------------------------
-Cat:synthetic;EN:Kekulene;MW:600.7;EXA:1
-+
-<30,Ph,{3,-2,-3,-2,-3,-2,-3,-2,-3,-2}=?6,(-3,6)=?6[3], at -4,&6,
- {8,12,14,16,18,22,24,26,28,32,34,36,38,42,44,46,48,52,54,56,58}=dl
-+------------------------------------------------------------------------------
%==============================================================================
-Cat:synthetic;EN:12-Crown-4;MW:176.21;EXA:3
+Cat:biological;EN:Flavone;MW:222.24;EXA:1
+
-<-180,O,30,60,60,O,-30,60,60,O,-30,60,60,O,-30,60,&1
+<30,Ph,3=?6,9=dl,10:O,7://O,9:/Ph,
+------------------------------------------------------------------------------
-Cat:synthetic;EN:15-Crown-5;MW:220.26;EXA:3
+Cat:biological;EN:Isoflavone;MW:222.24;EXA:1
+
-<-180,O,48,60,60,O,-48,60,60,O,-48,60,60,O,-48,60,60,O,-48,60,&1
+<30,Ph,3=?6,9=dl,10:O,7://O,8:/Ph,
+------------------------------------------------------------------------------
-Cat:synthetic;EN:18-Crown-6;MW:264.32;EXA:1
+Cat:biological;EN:Flavanone;MW:224.25;EXA:1
+
-<-180,O,60,60,60,O,-60,60,60,O,-60,60,60,O,-60,60,60,O,-60,60,60,O,-60,60,&1
+<30,Ph,3=?6,10:O,7://O,8:/OH,9:/Ph,
+------------------------------------------------------------------------------
-%==============================================================================
-Cat:synthetic;EN:Porphyrin;MW:310.4;EXA:1
+Cat:biological;EN:Flavonol;MW:238.24;EXA:1
+
-<9,#1,?5, at 3,\,54,?5, at -2,\,54,?5, at -2,\,54,?5, at -2,\,&5,##,
- {1,4,6,8,10,14,16,18,21,23,27}=dl,{4,17}:N,{11,23}:NH
+<30,Ph,3=?6,9=dl,10:O,7://O,8:/OH,9:/Ph,
+------------------------------------------------------------------------------
-Cat:synthetic;EN:Sulflower;MW:448.69;EXA:1
+Cat:biological;EN:Cianidanol;MW:290.27;EXA:1
+
-<67.5,?8,{1,3,5,7}=?5, at 11,30`1.15,&12, at 14,30`1.15,&15,
- @17,30`1.15,&18, at 20,30`1.15,&9,{9,12,13,16,17,20,21,24}=dl,
- {10,13,16,19,21,22,23,24}:S
+<30,Ph,3=?6, at 8,*\,Ph,7:O,{1,5,13,14}:/OH,9:/*OH
+------------------------------------------------------------------------------
-Cat:synthetic;EN:Arsphenamine x5;MW:915.2;EXA:1
+Cat:biological;EN:Quercetin;MW:302.24;EXA:1
+
-<18,?5,{1,2,3,4,5}:As,{1,2,3,4,5}:/'(Ph,3:/NH2,4:/OH)
+<30,Ph,3=?6, at 9,\,Ph,9=dl,10:O,7://O,{2,6,8,13,14}:/OH
+------------------------------------------------------------------------------
-Cat:synthetic;EN:Melamine;MW:126.12;EXA:1
-+
-<30,Ph,{2,4,6}:N,{1,3,5}:/NH2
-+------------------------------------------------------------------------------
%==============================================================================
-Cat:synthetic;EN:Sudan red 1;MW:248.28;EXA:1
+Cat:biological;EN:Limonin;MW:470.518;EXA:1
+
-<30,Ph,1=Ph,4:/OH, at 3,\,N,!!,N,!,Ph
+<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
+------------------------------------------------------------------------------
-Cat:synthetic;EN:Basic blue 1;MW:319.86;EXA:1
+Cat:biological;EN:Cromolyn;MW:468.37;EXA:1
+
-<30,Ph,3=Ph,6=Ph,2:S,5:N,{8,13}:/N?!,2:p_,@(4.2,1.5),Cl,n_^15
+<30,Ph,|,-1=?6,3=dl,1:O,4://O,2:/COOH,
+ @$2,\,O,!2,/OH,!2,O,60,Ph,|,-5=?6,3=dl,4:O,1://O,3:/COOH
+------------------------------------------------------------------------------
-Cat:synthetic;EN:Disperse violet 1;MW:238.25;EXA:1
+Cat:biological;EN:Emetine;MW:480.649;EXA:1
+
-<30,Ph,3=?6,-3=dr,9=Ph,{7,10}://O,{-1,-4}:/NH2
+<30,Ph,{-4,-4}=?6,8:N,{1,6}:/O!,-2:/*!,{7^-60,12^-60}:/*H,
+ @-3,\,!~zb,<-60,|,?6,5=dl,2:NH,-6^-60:*/H,|,-2=?6,{2,4}=dl,{-2,-3}:/O!
+------------------------------------------------------------------------------
-Cat:synthetic;EN:Vat blue 1;MW:262.27;EXA:1
+Cat:biological;EN:Acronycine;MW:321.376;EXA:1
+
-<30,Ph,3=?5, at 8,\\,?5,-3=dr,-3=Ph,{7,14}:NH,{9,11}://O
+<30,Ph,|,-4=?6,1:N!,4://O,-3=Ph2,-1:/O!,|,-4=?6,2=dl,4:O,3:??
+------------------------------------------------------------------------------
-%==============================================================================
-Cat:pesticide;EN:Atrazine;MW:215.7;EXA:1
+Cat:biological;EN:Piperine;MW:285.343;EXA:1
+
-<30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2,3:/NH!?!
+<30,Ph,|,-1=?5,{1,3}:O,@$4,\,!!,!,!!,!,//O,!,|,?6,1:N
+------------------------------------------------------------------------------
-Cat:pesticide;EN:BHC;MW:290.83;EXA:1
+Cat:biological;EN:Febrifugine;MW:301.346;EXA:1
+
-<30,?6`1.2,{1,3,4,6}:*/Cl,{2,5}:/*Cl
+<30,Ph,|,-4=?6,2=dl,{1,3}:N,4://O,@$9,\,!,//O,!,!~zf,|,?6,2:NH,-1:*/OH
+------------------------------------------------------------------------------
-Cat:pesticide;EN:pp-DDT;MW:354.49;EXA:1
+Cat:biological;EN:Mitomycine C;MW:334.332;EXA:1
+
-<30,Ph,6:/Cl, at 3,\,/CCl3,!,Ph,-3:/Cl
+<30,?6,{3,6}=dl,{2,5}://O,1:/_,-4=?5,-3:N,
+ 6:/NH2,,-3=?5,-2=?3,-1=wb,-2=wf,-1:NH,8:/*O!^35,@$9,\,!,O,60,//O,!,NH2
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Endrin;MW:380.91;EXA:1
+Cat:biological;EN:Podophyllotoxin;MW:414.41;EXA:1
+
-<30,?6`1.3,3=?6,6=dl,9=?3,-1:O,
- @2,210~wf`1.5,&5~wb, at 7,210~zf`1.5,&10~zb,{1,2,5,6,12^-210,12^-150}:/Cl
+<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
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Acrinathrin;MW:541.45;EXA:1
+Cat:biological;EN:Warfarin;MW:308.333;EXA:1
+
-<-30,?3,2^-35:*/_,2^35:/*_,
- @1,\,!~dl,!,//O,!,O,!,/CF3,!,CF3, at 3,\,//O,!,O,!,/CN,!,Ph, at -4,\,O,-60,Ph
+<30,Ph,3=?6,8=dl,10:O,7:/OH,9://O, at 8,\,/Ph`1,60,!,//O,!
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Cafenstrole;MW:350.4;EXA:1
+Cat:biological;EN:Genistein;MW:270.24;EXA:1
+
-<30,Ph,{2,4,6}:/_, at 3,\,SOO,!,|,?5,{2,5}=dl,{2,4,5}:N, at -2,\,//O,!,N,/!,!2
+<30,Ph,3=?6,9=dl,10:O,{2,6}:/OH,7://O, at 8,\,Ph,-3:/OH
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Carfentrazone-ethyl;MW:412.19;EXA:1
+Cat:biological;EN:Baicalein;MW:270.24;EXA:1
+
-<30,Ph,4:/F,6:/Cl, at 1,\,!,/Cl,!,//O,!,O,!2,
- @3,\,|,?5,4=dl,{1,3,5}:N,-4://O,-3:/CF2,-2:/_
+<30,Ph,3=?6,9=dl,10:O,{1,2,6}:/OH,7://O, at 8,\,Ph
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Carboxin;MW:235.301;EXA:1
+Cat:biological;EN:Reserpine;MW:608.688;EXA:1
+
-<30,?6,3=dl,2:S,5:O,4:/_, at 3,\,//O,!,NH,!,Ph
+<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
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Clomazone;MW:239.7;EXA:1
+Cat:biological;EN:Rotenone;MW:394.423;EXA:1
+
-<30,Ph,2:/Cl, at 3,\,!,|,?5,1:N,2:O,-2:??,-1://O
+<-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!, at 1,*\,/_,!!
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Halfenprox;MW:477.4;EXA:1
+Cat:biological;EN:Pyrethrin I;MW:328.452;EXA:1
+
-<30,Ph, at 6,\,O,!,/F^35,/F^-35,!,Br, at 3,\,!,??,!,O,!,!,Ph, at -2,\,O,60,Ph
+<30,?3,{3^35~wf,3^-35~zf}:/_, at 1,*\,!!,?!,
+ @2,\*,//O,!,O,-36~zb,|,?5,-2=dl,-1:/_,-3://O, at -2,\,!4,{-1,-3}=dl
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Paraquat;MW:257.16;EXA:1
+Cat:biological;EN:Oseltamivir;MW:312.40;EXA:1
+
-Ph, at 4,\,Ph,{1,10}:N!,1:p_^-90,10:p_^90,@(5,1),Cl,n_^15,@(-0.5,1),Cl,n_^15
+<30,?6,3=dl,6:*/NH2, at 1,\*,NH,!,//O,!, at 2,*\,O,!,/!,!2, at 4,\,//O,!,O,!2
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Picolinafen;MW:376.331;EXA:1
+Cat:biological;EN:Paclitaxel;MW:853.918;EXA:1
+
-<30,Ph,5:/CF3, at 3,\,O,!,|,Ph,2:N, at 3,\,//O,!,NH,!,|,Ph,4:/F
+?6,5=dl, at 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
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Quinoxyfen;MW:308.13;EXA:1
+Cat:biological;EN:Mevastatin;MW:390.52;EXA:1
+
-<30,Ph,4=Ph,10:N,{2,6}:/Cl, at 7,\,O,!,|,Ph,4:/F
+<30,?6,2=dl,4:*/H^60,-4=?6,-4=dl,9:*/_,
+ @10,*\,!,60~wb,?6,6:O,-2://O,-4:/*OH, at 5,\*,O,60,//O,!,*/_,!2
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Quitozene;MW:295.3;EXA:1
+Cat:biological;EN:Sesamine;MW:354.35;EXA:1
+
-<30,Ph,{1,2,3,4,6}:/Cl,5:/NO2
+<54,?5,1=?5,{4,7}:O,{1^-54,2^54}:*/H,{5,8}:*/'(Ph,4=?5,7:O,9:O)^-12
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Bitertanol;MW:337.4;EXA:1
+Cat:biological;EN:Morphine;MW:285.343;EXA:1
+
-<30,Ph, at 3,\,Ph, at -3,\,O,!2,/OH,!,??!, at 14,\,|,?5,{2,4}=dl,{1,2,4}:N
+<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
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Bifenox;MW:342.14;EXA:1
+Cat:biological;EN:Quinine;MW:324.424;EXA:1
+
-<30,Ph,{4,6}:/Cl, at 3,\,O,!,Ph,-4:/COO!,-3:/NO2
+<30,Ph,3=Ph,7:N,6:/O!,
+ @10,\,*/OH,/H~zf^-60,!,|,?6,2:N,1:*/H^60, at 4,*\,!!, at 2,165~zf,60,&5~zb
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Simeconazole;MW:293.417;EXA:1
+Cat:biological;EN:Atoropin;MW:289.375;EXA:1
+
-<36,?5,{1,3,5}:N,{1,4}=dl, at 3,30,!,/OH^30,!2,Si,/_,/_^60,!, at 7,-30,Ph,-3:/F
+<30,O,!,//O,!,!,Ph,@$1,\~zb^-60,|,?7`1.1, at 6,*\^190`1.25,N!,&3~wb,$3:/!OH~wv
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Fenamidone;MW:311.403;EXA:1
+Cat:biological;EN:Colchicine;MW:399.443;EXA:1
+
-<18,?5,4=dl,{3,5}:N,2://O, at 3,\,NH,!,Ph,4:/S!,1^52:*/_,1^-48~zf:/Ph
+<30,Ph,{1,2,6}:/O!,-4=?7,-5=?7,{-1,-4,-6}=dl,-2://O,-3:/O!,9:/NHCO!
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Fenpyroximate;MW:421.49;EXA:1
+Cat:biological;EN:Lycorine;MW:287.315;EXA:1
+
-<-6,?5,{3,5}=db,{1,2}:N,{2,5}:/Me, at 3,\^-15,O,!,Ph,
- @4,\,!~dr,N,!,O,!2,|,Ph, at 4,\,//O,-60,O,!4
+<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
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Chlorsulron;MW:380.648;EXA:1
+Cat:biological;EN:Ibotenic acid;MW:158.113;EXA:1
+
-<30,Ph,6:/NH2, at 1,\,SOO,!,NH2, at 3,\,SOO,!,NH2, at 4,\,/Cl,60~dl,/Cl,!,Cl
+<18,?5,4=dl,3:O,2:NH,1://O, at 4,-24,/NH2,!,COOH
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Enrofloxacin;MW:359.401;EXA:1
+Cat:biological;EN:illudin S;MW:264.3;EXA:1
+
-<30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O, at 1,\,|,?6,1:N,4:N,4:/!
+<30,?6,3=?5,6:**?3,{4,7}=dl,2://O,5:/_,
+ {1^35,8^35}:*/_,1:/*OH^-35,9:*/OH,8:/*!OH^-35
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Fenitrothion;MW:277.23;EXA:1
+Cat:biological;EN:Muscarine;MW:174.26;EXA:1
+
-<-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,3:/_,2:/NO2
+<18,?5,2:O,1:*/_,5:/*OH, at 3,*\,48,N,??,p_^180,!
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Fipronil;MW:437.2;EXA:1
+Cat:biological;EN:Psilocybin;MW:284.248;EXA:1
+
-<30,Ph,{2,4}:/Cl,6:/CF3, at 3,\,|,?5,{2,4}=dl,{1,2}:N,3:/CN,5:/NH2,
- @-2,\,S,//O,!,CF3
+<30,Ph,3=?5,8=dl,9:NH, at 2,\,O,-60,P,//O^-45,/OH^45,90,OH, at 7,\,!,-60,N?!
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Flumequine;MW:261.225;EXA:1
+Cat:biological;EN:Tetrodotoxine;MW:319.27;EXA:1
+
-<30,Ph,3=?6,(2,7)=?6[4],9=dl,7:N,6:/F,9:/COOH,10://O,13:/_
+#1,<60,-90,60,-30`1.15,150,60,&1, at 3,-135,60,-30`1.15,150,&4,
+ @10,\,O,60`1.33,60,&($3)~si_, at 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
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Imidacloprid;MW:255.662;EXA:1
+Cat:biological;EN:Aflatoxin B1;MW:312.27;EXA:1
+
-<30,Ph,1:N,6:/Cl, at 3,\,!,|,?5,2=dl,1:N,3:N,2:/'(NH,!,NO2)
+<30,Ph,6=?6,-2=?5,4=?5,-2=?5,{-2,10}=dl,{7,14,17}:O,
+ 2:/O!,{8,11}://O,{15^-54,16^54}:*/H
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Kresoxim-Methyl;MW:313.348;EXA:1
+%==============================================================================
+Cat:synthetic;EN:Benzene;MW:78.11;EXA:-
+
-<30,Ph, at 3,\,/COO!,!~dr,N,!,O,!, at 4,\,!,O,!,Ph,-1:/_
+<30,Ph
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Nalidixic acid;MW:232.239;EXA:1
+Cat:synthetic;EN:Phenol;MW:94.11;EXA:-
+
-<30,Ph,3=?6,9=dl,5:N,6:/_,7://O,8:/COOH,10:N!2
+<30,Ph,3:/OH
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Oryzalin;MW:346.4;EXA:1
+Cat:synthetic;EN:Aniline;MW:93.13;EXA:-
+
-<30,Ph,{1,3}:/NO2, at 5,\,SOO,!,NH2, at 2,\,/!2,N,!3
+<30,Ph,3:/NH2
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Oxadiazon;MW:345.2;EXA:1
+Cat:synthetic;EN:Picric acid;MW:229.10;EXA:-
+
-<30,Ph,{4,6}:/Cl,1:/O!?!, at 3,\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??!
+<30,Ph,{1,3,5}:/NO2,2:/OH
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Oxadixyl;MW:278.3;EXA:1
+Cat:synthetic;EN:Hexaphenylbenzene;MW:534.6876;EXA:1
+
-<30,Ph,{2,4}:/_, at 3,\,N,!1,//O,!2,O,!, at 7,\,|,?5,1:N,2:O,5://O
+<30,Ph,{1,2,3,4,5,6}:/Ph
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Oxyfluorfen;MW:361.701;EXA:1
+Cat:synthetic;EN:Naphthalene;MW:128.17;EXA:-
+
-<30,Ph,6:/CF3,4:/Cl, at 3,\,O,!,Ph,-3:/NO2, at -4,\,O,!2
+<30,Ph,3=Ph1
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Sulfadimidine;MW:278.33;EXA:1
+Cat:synthetic;EN:Anthracene;MW:178.23;EXA:-
+
-<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,{2,4}:N,{3,5}:/_
+<30,Ph,3=Ph1,6=Ph1
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Sulfamerazine;MW:264.303;EXA:1
+Cat:synthetic;EN:Phenanthrene;MW:178.23;EXA:-
+
-<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,{2,6}:N,3:/_
+<30,Ph,4=Ph1,6=Ph1
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Sulfadoxine;MW:310.328;EXA:1
+Cat:synthetic;EN:Naphthacene;MW:228.3;EXA:-
+
-<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,{4,6}:N,{2,3}:/O!
+<30,Ph,6=Ph1,3=Ph1,-3=Ph1
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Sulfamethoxazole;MW:253.276;EXA:1
+Cat:synthetic;EN:Chrysene;MW:228.3;EXA:-
+
-<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,?5,{2,5}=dl,4:O,5:N,3:/_
+<30,Ph2,6=Ph1,4=Ph1,-4=Ph1
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Thiamethoxam;MW:291.71;EXA:1
+Cat:synthetic;EN:Pyrene;MW:202.25;EXA:-
+
-<30,?6,4:N,2:O,6:N!,5://'(N,!,NO2), at 4,\,!,|,?5,{1,3}=dl,3:N,5:S,4:/Cl
+<30,Ph2,6=Ph1,4=Ph1,(16,7)=?6[3],-2=dl
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Thiamphenicol;MW:355;EXA:1
+Cat:synthetic;EN:Kekulene;MW:600.7;EXA:1
+
-<30,Ph, at 1,\,SOO,!, at 4,\,/OH,!,/!OH,!`1.1,NH,!`1.1,//O,!,/Cl,!,Cl
+<30,Ph,{3,-2,-3,-2,-3,-2,-3,-2,-3,-2}=?6,(-3,6)=?6[3], at -4,&6,
+ {8,12,14,16,18,22,24,26,28,32,34,36,38,42,44,46,48,52,54,56,58}=dl
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Pyridaphenthion;MW:340.334;EXA:1
+%==============================================================================
+Cat:synthetic;EN:12-Crown-4;MW:176.21;EXA:-
+
-<30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,?6,{1,5}=dl,{2,3}:N,4://O,3:/Ph
+<-180,O,30,60,60,O,-30,60,60,O,-30,60,60,O,-30,60,&1
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Permethrin;MW:391.288;EXA:1
+Cat:synthetic;EN:15-Crown-5;MW:220.26;EXA:-
+
-<-30,?3,2^-35:*/_,2^35:/*_,1:/'(!!,/Cl,!,Cl), at 3,\,//O,!,O,!2,|,Ph, at 3,\,O,-60,Ph
+<-180,O,48,60,60,O,-48,60,60,O,-48,60,60,O,-48,60,60,O,-48,60,&1
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Isoprothiolane;MW:290.392;EXA:1
+Cat:synthetic;EN:18-Crown-6;MW:264.32;EXA:1
+
-<-30,!,?!,O,!,//O,!,//'(?5,2:S,5:S),!,//O,!,O,!,?!
+<-180,O,60,60,60,O,-60,60,60,O,-60,60,60,O,-60,60,60,O,-60,60,60,O,-60,60,&1
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Oxine-Copper;MW:351.852;EXA:1
+%==============================================================================
+Cat:synthetic;EN:Porphyrin;MW:310.4;EXA:1
+
-Ph,4:N,5=Ph, at -4,\,O,-60,<90,Cu,-90,O,60,|,Ph,5=Ph,10:N,||, at 4,&12~vf, at 23,&12~vf
+<9,#1,?5, at 3,\,54,?5, at -2,\,54,?5, at -2,\,54,?5, at -2,\,&5,##,
+ {1,4,6,8,10,14,16,18,21,23,27}=dl,{4,17}:N,{11,23}:NH
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Tetraconazole;MW:372.145;EXA:1
+Cat:synthetic;EN:Sulflower;MW:448.69;EXA:1
+
-<-6,?5,{2,5}=dl,{1,2,4}:N, at 4,\,!3,O,!,/F^35,/F^-35,!,CF2, at 7,\,|,Ph,{4,6}:/Cl
+<67.5,?8,{1,3,5,7}=?5, at 11,30`1.15,&12, at 14,30`1.15,&15,
+ @17,30`1.15,&18, at 20,30`1.15,&9,{9,12,13,16,17,20,21,24}=dl,
+ {10,13,16,19,21,22,23,24}:S
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Endosulfan;MW:406.904;EXA:1
+Cat:synthetic;EN:Arsphenamine x5;MW:915.2;EXA:1
+
-<26,?7,7=?6[13], at 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
+<18,?5,{1,2,3,4,5}:As,{1,2,3,4,5}:/'(Ph,3:/NH2,4:/OH)
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Uniconazole-P;MW:291.779;EXA:1
+Cat:synthetic;EN:Melamine;MW:126.12;EXA:1
+
-<30,Ph,6:/Cl, at 3,\,!~dl,!,/OH,!,??!, at 8,\,|,?5,{2,4}=dl,{1,2,4}:N
+<30,Ph,{2,4,6}:N,{1,3,5}:/NH2
+------------------------------------------------------------------------------
%==============================================================================
-Cat:antibacterial;EN:Oxadiargyl;MW:341.19;EXA:1
+Cat:synthetic;EN:Sudan red 1;MW:248.28;EXA:1
+
-<30,Ph,{1,3}:/Cl,6:/'(O,!2,!!!), at 4,\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??!
+<30,Ph,1=Ph,4:/OH, at 3,\,N,!!,N,!,Ph
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Oxaziclomefone;MW:376.277;EXA:1
+Cat:synthetic;EN:Basic blue 1;MW:319.86;EXA:
+
-<30,?6,6=dl,4:N,2:O,1:/_,5://O,6:/Ph, at 4,\,??,!,|,Ph,{3,5}:/Cl
+<30,Ph,3=Ph,6=Ph,2:S,5:N,{8,13}:/N?!,2:p_, at 2,@(3.5,1.5),Cl,n_^15
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Trimetoprim;MW:290.323;EXA:1
+Cat:synthetic;EN:Disperse violet 1;MW:238.25;EXA:1
+
-<30,Ph,{1,5}:N,{2,6}:/NH2, at 3,\,!,|,Ph,{3--5}:/O!
+<30,Ph,3=?6,-3=dr,9=Ph,{7,10}://O,{-1,-4}:/NH2
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Ciprofloxacin;MW:331.347;EXA:1
+Cat:synthetic;EN:Vat blue 1;MW:262.27;EXA:1
+
-<30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O, at 1,\,|,?6,1:N,4:NH
+<30,Ph,3=?5, at 8,\\,?5,-3=dr,-3=Ph,{7,14}:NH,{9,11}://O
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Danofloxacin;MW:357.385;EXA:1
-+
-<30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O,
- @1,\,|,?6, at 2,-200`1.1,&5,{1,4}:N,4:*/_
-+------------------------------------------------------------------------------
-Cat:pesticide;EN:Marbofloxacin;MW:362.361;EXA:1
-+
-<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!
-+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Ofloxacin;MW:361.373;EXA:1
-+
-<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:/_
-+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Ormetoprim;MW:274.324;EXA:1
-+
-<30,Ph,{1,5}:N,{2,6}:/NH2, at 3,\,!,|,Ph,2:/_,{4,5}:/O!
-+------------------------------------------------------------------------------
%==============================================================================
Cat:antibiotics;EN:Amoxicillin;MW:365.4042;EXA:1
+
@@ -705,7 +733,7 @@
<-30,?6, at 1,\*,O,0~zb,?6,-5:O, at 5,\,O,0,?6,-5:O,
{2,4,12}:*/NH2,{6,19}:*/OH,{11,13,18,20}:/*OH,10:*/!OH,17:*/!NH2
+------------------------------------------------------------------------------
-Cat:antibiotics;EN:DihydroStreptmycin;MW:583.574;EXA:1
+Cat:antibiotics;EN:DihydroStreptmycin;MW:583.574;EXA:-
+
<54,?5,3:O,4:/*_,5:/!OH^-48,5:/*OH^35, at 1,\*,O,-24~wb,?6,-5:O, at 2,*\,O,24~zb,?6,
{10,15}:*/OH,{11,16,18}:/*OH,9:/*!OH,12:*/NH!,
@@ -818,191 +846,11 @@
-4:/*O!, at -6,-30,O,!,//O,!,@$11,\,!!,N,!,|,?6,1:N,4:N!
+------------------------------------------------------------------------------
%==============================================================================
-Cat:biological;EN:Trenbolone;MW:270.37;EXA:1
+Cat:pesticide;EN:BHC;MW:290.83;EXA:1
+
-<30,?6,{3,10}=?6,13=?5,{2,11,15}=dl,1://O,12:*/_^60,-1:/*OH,9:*/H^60,11:/*H^-60
-+------------------------------------------------------------------------------
-Cat:biological;EN:Luciferin;MW:280.33;EXA:1
-+
-<30,Ph,3=?5, at 8,\,?5,{9,16}=dl,{9,14}:N,{7,11}:S,1:/OH,-2:*/COOH
-+------------------------------------------------------------------------------
-Cat:biological;EN:Chlorophyll a;MW:893.509;EXA:1
-+
-<-36,#1,?5, at 3,\,54,?5, at -2,\,54,?5, at -2,\,54,?5, at -2,\,&5, at 6,22,70,&8,##,
- {4,6,8,10,14,16,18,21,23,27}=dl, at 4,\`1.48~vf,Mg,&17~vb, at 11,&27, at 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}:/_
-+------------------------------------------------------------------------------
-%==============================================================================
-Cat:biological;EN:Flavone;MW:222.24;EXA:3
-+
-<30,Ph,3=?6,9=dl,10:O,7://O,9:/Ph,
-+------------------------------------------------------------------------------
-Cat:biological;EN:Isoflavone;MW:222.24;EXA:3
-+
-<30,Ph,3=?6,9=dl,10:O,7://O,8:/Ph,
-+------------------------------------------------------------------------------
-Cat:biological;EN:Flavanone;MW:224.25;EXA:3
-+
-<30,Ph,3=?6,10:O,7://O,8:/OH,9:/Ph,
-+------------------------------------------------------------------------------
-Cat:biological;EN:Flavonol;MW:238.24;EXA:3
-+
-<30,Ph,3=?6,9=dl,10:O,7://O,8:/OH,9:/Ph,
-+------------------------------------------------------------------------------
-Cat:biological;EN:Cianidanol;MW:290.27;EXA:3
-+
-<30,Ph,3=?6, at 8,*\,Ph,7:O,{1,5,13,14}:/OH,9:/*OH
-+------------------------------------------------------------------------------
-Cat:biological;EN:Quercetin;MW:302.24;EXA:1
-+
-<30,Ph,3=?6, at 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~wf^60,8~zf^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
-+
-<30,Ph,|,-1=?6,3=dl,1:O,4://O,2:/COOH,
- @$2,\,O,!2,/OH,!2,O,60,Ph,|,-5=?6,3=dl,4:O,1://O,3:/COOH
-+------------------------------------------------------------------------------
-Cat:biological;EN:Emetine;MW:480.649;EXA:1
-+
-<30,Ph,{-4,-4}=?6,8:N,{1,6}:/O!,-2:/*!,{7^-60,12^-60}:/*H,
- @-3,\,!~zb,<-60,|,?6,5=dl,2:NH,-6^-60:*/H,|,-2=?6,{2,4}=dl,{-2,-3}:/O!
-+------------------------------------------------------------------------------
-Cat:biological;EN:Acronycine;MW:321.376;EXA:1
-+
-<30,Ph,|,-4=?6,1:N!,4://O,-3=Ph2,-1:/O!,|,-4=?6,2=dl,4:O,3:??
-+------------------------------------------------------------------------------
-Cat:biological;EN:Piperine;MW:285.343;EXA:1
-+
-<30,Ph,|,-1=?5,{1,3}:O,@$4,\,!!,!,!!,!,//O,!,|,?6,1:N
-+------------------------------------------------------------------------------
-Cat:biological;EN:Febrifugine;MW:301.346;EXA:1
-+
-<30,Ph,|,-4=?6,2=dl,{1,3}:N,4://O,@$9,\,!,//O,!,!~zf,|,?6,2:NH,-1:*/OH
-+------------------------------------------------------------------------------
-Cat:biological;EN:Mitomycine C;MW:334.332;EXA:1
-+
-<30,?6,{3,6}=dl,{2,5}://O,1:/_,-4=?5,-3:N,
- 6:/NH2,,-3=?5,-2=?3,-1=wb,-2=wf,-1:NH,8:/*O!^35,@$9,\,!,O,60,//O,!,NH2
-+------------------------------------------------------------------------------
-Cat:biological;EN:Podophyllotoxin;MW:414.41;EXA:1
-+
-<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
-+------------------------------------------------------------------------------
-Cat:biological;EN:Warfarin;MW:308.333;EXA:1
-+
-<30,Ph,3=?6,8=dl,10:O,7:/OH,9://O, at 8,\,/Ph`1,60,!,//O,!
-+------------------------------------------------------------------------------
-Cat:biological;EN:Genistein;MW:270.24;EXA:-
-+
-<30,Ph,3=?6,9=dl,10:O,{2,6}:/OH,7://O, at 8,\,Ph,-3:/OH
-+------------------------------------------------------------------------------
-Cat:biological;EN:Baicalein;MW:270.24;EXA:1-
-+
-<30,Ph,3=?6,9=dl,10:O,{1,2,6}:/OH,7://O, at 8,\,Ph
-+------------------------------------------------------------------------------
-Cat:biological;EN:Reserpine;MW:608.688;EXA:1
-+
-<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
-+------------------------------------------------------------------------------
-Cat:biological;EN:Rotenone;MW:394.423;EXA:1
-+
-<-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!, at 1,*\,/_,!!
-+------------------------------------------------------------------------------
-Cat:biological;EN:Pyrethrin I;MW:328.452;EXA:1
-+
-<30,?3,{3^35~wf,3^-35~zf}:/_, at 1,*\,!!,?!,
- @2,\*,//O,!,O,-36~zb,|,?5,-2=dl,-1:/_,-3://O, at -2,\,!4,{-1,-3}=dl
-+------------------------------------------------------------------------------
-Cat:biological;EN:Oseltamivir;MW:312.40;EXA:1
-+
-<30,?6,3=dl,6:*/NH2, at 1,\*,NH,!,//O,!, at 2,*\,O,!,/!,!2, at 4,\,//O,!,O,!2
-+------------------------------------------------------------------------------
-Cat:biological;EN:Paclitaxel;MW:853.918;EXA:1
-+
-?6,5=dl, at 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
-+------------------------------------------------------------------------------
-Cat:biological;EN:Mevastatin;MW:390.52;EXA:1
-+
-<30,?6,2=dl,4:*/H^60,-4=?6,-4=dl,9:*/_,
- @10,*\,!,60~wb,?6,6:O,-2://O,-4:/*OH, at 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,{5,8}:*/'(Ph,4=?5,7:O,9:O)^-12
-+------------------------------------------------------------------------------
-Cat:biological;EN:Morphine;MW:285.343;EXA:1
-+
-<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
-+------------------------------------------------------------------------------
-Cat:biological;EN:Quinine;MW:324.424;EXA:1
-+
-<30,Ph,3=Ph,7:N,6:/O!,
- @10,\,*/OH,/H~zf^-60,!,|,?6,2:N,1:*/H^60, at 4,*\,!!, at 2,165~zf,60,&5~zb
-+------------------------------------------------------------------------------
-Cat:biological;EN:Atoropin;MW:289.375;EXA:1
-+
-<30,O,!,//O,!,!,Ph,@$1,\~zb^-60,|,?7`1.1, at 6,*\^190`1.25,N!,&3~wb,$3:/!OH~wv
-+------------------------------------------------------------------------------
-Cat:biological;EN:Colchicine;MW:399.443;EXA:1
-+
-<30,Ph,{1,2,6}:/O!,-4=?7,-5=?7,{-1,-4,-6}=dl,-2://O,-3:/O!,9:/NHCO!
-+------------------------------------------------------------------------------
-Cat:biological;EN:Lycorine;MW:287.315;EXA:1
-+
-<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
-+------------------------------------------------------------------------------
-Cat:biological;EN:Ibotenic acid;MW:158.113;EXA:1
-+
-<18,?5,4=dl,3:O,2:NH,1://O, at 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:/*OH^-35,9:*/OH,8:/*!OH^-35
-+------------------------------------------------------------------------------
-Cat:biological;EN:Muscarine;MW:174.26;EXA:1
-+
-<18,?5,2:O,1:*/_,5:/*OH, at 3,*\,48,N,??,p_^180,!
-+------------------------------------------------------------------------------
-Cat:biological;EN:Psilocybin;MW:284.248;EXA:1
-+
-<30,Ph,3=?5,8=dl,9:NH, at 2,\,O,-60,P,//O^-45,/OH^45,90,OH, at 7,\,!,-60,N?!
-+------------------------------------------------------------------------------
-Cat:biological;EN:Tetrodotoxine;MW:319.27;EXA:1
-+
-#1,<60,-90,60,-30`1.15,150,60,&1, at 3,-135,60,-30`1.15,150,&4,
- @10,\,O,60`1.33,60,&($3)~si_, at 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
-+------------------------------------------------------------------------------
-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
-+------------------------------------------------------------------------------
-%==============================================================================
-% other molecular data
-%==============================================================================
-Cat:pesticide;EN:BHC;MW:290.83;EXA:-
-+
<30,?6`1.2,{1,3,4,6}:*/Cl,{2,5}:/*Cl
+------------------------------------------------------------------------------
-Cat:pesticide;EN:pp-DDT;MW:354.49;EXA:-
+Cat:pesticide;EN:pp-DDT;MW:354.49;EXA:1
+
<30,Ph,6:/Cl, at 3,\,/CCl3,!,Ph,-3:/Cl
+------------------------------------------------------------------------------
@@ -1018,24 +866,24 @@
+
<30,Ph,6:/Cl, at 3,\,/CCl2~dm,!,Ph,-3:/Cl
+------------------------------------------------------------------------------
-Cat:pesticide;EN:EPN;MW:323.303;EXA:-
+Cat:pesticide;EN:EPN;MW:323.303;EXA:1
+
<30,!2,O,!,P,//S,/Ph^170,!,O,!,|,Ph,4:/NO2
+------------------------------------------------------------------------------
-Cat:pesticide;EN:XMC;MW:179.2;EXA:-
+Cat:pesticide;EN:XMC;MW:179.2;EXA:1
+
<30,Ph,{1,5}:/_, at 3,\,O,!,//O,!,NH,!
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Acrinathrin;MW:541.45;EXA:-
+Cat:pesticide;EN:Acrinathrin;MW:541.45;EXA:1
+
<-30,?3,2^-35:*/_,2^35:/*_,
@1,\,!~dl,!,//O,!,O,!,/CF3,!,CF3, at 3,\,//O,!,O,!,/CN,!,Ph, at -4,\,O,-60,Ph
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Azaconazole;MW:300.139;EXA:-
+Cat:pesticide;EN:Azaconazole;MW:300.139;EXA:1
+
<30,Ph,{4,6}:/Cl, at 3,\,!2,?5,{-2,-4}=dl,{-2,-4,-5}:N, at 7,?5,{-1,-4}:O
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Acetochlor;MW:269.769;EXA:-
+Cat:pesticide;EN:Acetochlor;MW:269.769;EXA:1
+
<30,Ph,2:/_,4:/!, at 3,\,N,!2,O,!2, at 7,\,//O,!2,Cl
+------------------------------------------------------------------------------
@@ -1371,7 +1219,7 @@
+
<6,?5,{3,5}=dl,{1,2}:N,4:/Cl,5:/!,2:/_, at 3,\,//O,!,NH,!2,Ph,-3:/??!
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Tefluthrin;MW:418.736
+Cat:pesticide;EN:Tefluthrin;MW:418.736;EXA:-
+
<-30,?3,{2^-35~wf,2^35~zf}:/_, at 1,\,!~dl,/CF3,!,Cl,
@3,\,//O,!,O,!2,|,Ph,{2,3,5,6}:/F,4:/_
@@ -1766,6 +1614,27 @@
+
<30,?6,3=?5,3=dl,6:N,2:NH,{1,5}://O,6:/?6
+------------------------------------------------------------------------------
+Cat:pesticide;EN:Halfenprox;MW:477.4;EXA:-
++
+<30,Ph, at 6,\,O,!,/F^35,/F^-35,!,Br, at 3,\,!,??,!,O,!,!,Ph, at -2,\,O,60,Ph
++------------------------------------------------------------------------------
+Cat:pesticide;EN:Paraquat;MW:257.16;EXA:-
++
+Ph, at 4,\,Ph,{1,10}:N!,1:p_^-90,10:p_^90, at 1,@(0,1.2),Cl,n_^15, at 10,@(0,1.2),Cl,n_^15
++------------------------------------------------------------------------------
+Cat:pesticide;EN:Oxine-Copper;MW:351.852;EXA:-
++
+Ph,4:N,5=Ph, at -4,\,O,-60,<90,Cu,-90,O,60,|,Ph,5=Ph,10:N,||, at 4,&12~vf, at 23,&12~vf
++------------------------------------------------------------------------------
+Cat:pesticide;EN:Endosulfan;MW:406.904;EXA:-
++
+<26,?7,7=?6[13], at 11,208~wf`1.45,&8~wb,10=dl,{3,5}:O,4:S,4://O,
+ {8,9,10,11,12^-210,12^-150}:/Cl
++------------------------------------------------------------------------------
+Cat:pesticide;EN:Uniconazole-P;MW:291.779;EXA:-
++
+<30,Ph,6:/Cl, at 3,\,!~dl,!,/OH,!,??!, at 8,\,|,?5,{2,4}=dl,{1,2,4}:N
++------------------------------------------------------------------------------
%******************************************************************************
Cat:pesticide;EN:Azinphos-methyl;MW:317.318;EXA:-
+
@@ -1812,10 +1681,6 @@
<-6,Ph,3=?5,9=?6,15=dl,10:O,{12,13}:N,1:/Cl,8`1^-54:/COO!,
@12,\,//O,!,N,/COO!,!,Ph, at -3,\,O,!,CF3
+------------------------------------------------------------------------------
-Cat:pesticide;EN:Oxaziclomefone;MW:376.277;EXA:-
-+
-<30,?6,6=dl,2:O,4:N,1:/_,5://O,6:/Ph, at 4,\,??,!,|,Ph,{3,5}:/Cl
-+------------------------------------------------------------------------------
Cat:pesticide;EN:Oxamyl;MW:219.3;EXA:-
+
<-30,!,N,/_,!,//O,!,/S!,!~dr,N,!,O,!,//O,!,NH,!
@@ -2060,23 +1925,23 @@
@3,\,//O,!,NH,!,//O,!,NH,!,Ph,{-1,-4}:/Cl, at -3,\,O,!,/F^35,/F^-35,!,/F,!,CF3
+------------------------------------------------------------------------------
%******************************************************************************
-Cat:antibacterial;EN:Sulfacetamide;MW:214.239;EXA:-
+Cat:antibacterial;EN:Sulfacetamide;MW:214.239;EXA:1
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,//O,!
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Sulfatiazole;MW:255.31;EXA:-
+Cat:antibacterial;EN:Sulfatiazole;MW:255.31;EXA:1
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,?5,{1,3}=dl,2:N,5:S
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Chlopidol;MW:192.039;EXA:-
+Cat:antibacterial;EN:Chlopidol;MW:192.039;EXA:1
+
<30,Ph,{1,3}:/_,2:N,{4,6}:/Cl,5:/OH
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Sulfadiadine;MW:250.276;EXA:-
+Cat:antibacterial;EN:Sulfadiadine;MW:250.276;EXA:1
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,{2,6}:N
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Levamisole;MW:204.29;EXA:-
+Cat:antibacterial;EN:Levamisole;MW:204.29;EXA:1
+
?5,3=?5,6=dl,2:S,{4,6}:N, at 7,\,Ph
+------------------------------------------------------------------------------
@@ -2084,49 +1949,49 @@
+
<30,Ph,3=?6,8=dl,7:N,9:NH,6:/S!3,8:/NH2
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Sulfapyrizine;MW:249.288;EXA:-
+Cat:antibacterial;EN:Sulfapyrizine;MW:249.288;EXA:1
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,6:N
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Marbofloxacin;MW:362.361;EXA:-
+Cat:antibacterial;EN:Marbofloxacin;MW:362.361;EXA:1
+
<30,Ph,3=?6,-3=dl,(2,7)=?6[4],6:/F,{7,13}:N,11:O,9:/COOH,10://O,13:/_,
@1,\,|,?6,{1,4}:N,4:/_
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Sulfamerazine;MW:264.303;EXA:-
+Cat:antibacterial;EN:Sulfamerazine;MW:264.303;EXA:1
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,{2,6}:N,3:/_
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Trimetoprim;MW:290.323;EXA:-
+Cat:antibacterial;EN:Trimetoprim;MW:290.323;EXA:1
+
<30,Ph,{1,5}:N,6:/NH2, at 3,\,!,|,Ph,{3,4,5}:/O!
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Ofloxacin;MW:361.373;EXA:-
+Cat:antibacterial;EN:Ofloxacin;MW:361.373;EXA:1
+
<30,Ph,3=?6,(2,7)=?6[4],7:N,11:O,9:/COOH,10://O,13:/_, at 1,\,|,?6,{1,4}:N,4:/!
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Ciprofloxacin;MW:331.347;EXA:-
+Cat:antibacterial;EN:Ciprofloxacin;MW:331.347;EXA:1
+
<30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O, at 1,\,|,?6,1:N,4:NH
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Enrofloxacin;MW:359.401;EXA:-
+Cat:antibacterial;EN:Enrofloxacin;MW:359.401;EXA:1
+
<30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O, at 1,\,|,?6,{1,4}:N,4:/!
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Danofloxacin;MW:357.385;EXA:-
+Cat:antibacterial;EN:Danofloxacin;MW:357.385;EXA:1
+
<30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O,
@1,\,|,?6, at 2,-200`1.1,&5,{1,4}:N,4:*/_
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Ormetoprim;MW:274.324;EXA:-
+Cat:antibacterial;EN:Ormetoprim;MW:274.324;EXA:1
+
<30,Ph,{1,5}:N,{2,6}:/NH2, at 3,\,!,|,Ph,2:/_,{4,5}:/O!
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Sulfadimidine;MW:278.33;EXA:-
+Cat:antibacterial;EN:Sulfadimidine;MW:278.33;EXA:1
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,{2,4}:N,{3,5}:/_
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Orbifloxacin;MW:395.382;EXA:-
+Cat:antibacterial;EN:Orbifloxacin;MW:395.382;EXA:1
+
<30,Ph,-4=?6,9=dl,7:N,{2,5,6}:/F,7:/?3,9:/COOH,10://O,
@1,\,|,?6,1:N,{3,5}:*/_,4:NH
@@ -2135,11 +2000,11 @@
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,{5,6}:N,4:/O!
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Sarafloxacin;MW:385.371;EXA:-
+Cat:antibacterial;EN:Sarafloxacin;MW:385.371;EXA:1
+
<30,Ph,3=?6,9=dl,7:N,6:/F,9:/COOH,10://O, at 1,\,?6,-6:N,-3:NH, at 7,\,|,Ph,-3:/F
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Difloxacin;MW:399.398;EXA:-
+Cat:antibacterial;EN:Difloxacin;MW:399.398;EXA:1
+
<30,Ph,-4=?6,9=dl,7:N,6:/F,9:/COOH,10://O, at 1,\,|,?6,{1,4}:N,4:/_,
||, at 7,\,Ph,-3:/F
@@ -2156,19 +2021,19 @@
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,{4,6}:N,{2,3}:/O!
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Sulfamethoxazole;MW:253.276;EXA:-
+Cat:antibacterial;EN:Sulfamethoxazole;MW:253.276;EXA:1
+
<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,?5,{2,5}=dl,4:O,5:N,3:/_
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Pirimethamin;MW:248.714;EXA:-
+Cat:antibacterial;EN:Pirimethamin;MW:248.714;EXA:1
+
<30,?6,{1,4}=dl,{1,5}:N,4:/!,6://NH, at 3,\,Ph,-3:/Cl
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Oxibendazole;MW:249.27;EXA:-
+Cat:antibacterial;EN:Oxibendazole;MW:249.27;EXA:1
+
<30,Ph,-4=?5,9=dl,7:NH,9:N,1:/O!3, at 8,\,NH,!,COOH
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Oxolinic acid;MW:261.233;EXA:-
+Cat:antibacterial;EN:Oxolinic acid;MW:261.233;EXA:1
+
<30,Ph,3=?6,6=?5,9=dl,7:N,{11,13}:O,10://O,7:/!,9:/COOH
+------------------------------------------------------------------------------
@@ -2208,47 +2073,16 @@
+
<30,?6,3=dl,2:S,4:N, at 3,\,NH,!,|,Ph,{2,6}:/_
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Tiamulin;MW:493.74;EXA:-
-+
-<-45.5,?8,-3=?5, at 8,#.8,-210~zf,/_^60,45,56,##,&6~zb,
- {3^-45,5,8}:*/_, at 3,\*^30,!~dl,4:/*OH,11://O,7:*/H^60,||,
- @1,\^15,O,!,//O,!2,S,60,60,-60,N,/!,60,-60
-+------------------------------------------------------------------------------
-Cat:antibacterial;EN:alfa-Trenbolone;MW:312.403;EXA:-
-+
-<30,?6,{3,10}=?6,13=?5,{2,11,15}=dl,1://O,12:*/_^60,-1:/*OH
-+------------------------------------------------------------------------------
-Cat:antibacterial;EN:beta-Trenbolone;MW:312.403;EXA:-
-+
-<30,?6,{3,10}=?6,13=?5,{2,11,15}=dl,1://O,12:*/_^60,-1:*/OH
-+------------------------------------------------------------------------------
Cat:antibacterial;EN:Famphur;MW:325.3;EXA:-
+
<-30,!,O,!,P,//S,/O!^160,!,O,!,Ph, at -3,\,SOO,!,N!,!
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Lincomycin;MW:406.54;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:/*OH,{-4,-5}:*/OH,-2:/*S!,
@8,\^-30,/_,60,OH
+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Emamectine;MW:886.133;EXA:-
-+
-<24,?6,6=?5,3=dl,9:O,2:*/OH,3:/_,6:/*OH^-60,
- @5,#1.04,6,//O,-60,O,60,60,-60,60,60,-60,60,60,60,-60,60,##,&7,
- 3=wb,{-1,-3,-7}=dl,(-11,-10)=?6[4], at -2,?6,-1=wb,-6=zf,-2=dl,
- {-5,-6}:O,-3:/*_,-4:/?!,
- 17:/_,19:/*_, at 18,\,O,!,?6`.8,-1:O,-2:*/_,-4:*/O!,
- @-3,\,O,60,?6`.8,-1:O,-2:*/_,-3:/*OH,-4:*/O!,-5:/*O!
-+------------------------------------------------------------------------------
-Cat:antibacterial;EN:Tilmicosin;MW:869.133;EXA:-
-+
-<-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:/_,
- @7,\*,O,0,?6`.7,-5:O,-2:/NMe!,,{-1,-3}:/OH,-4:/_,
- @8,\*,!2,?6`.7,-6:N,{-2,-4}:*/_,
- @16,\,-60,O,0,?6`.7,-5:O,{-1,-2}:/O!,-3:/OH,-4:/_
-+------------------------------------------------------------------------------
Cat:antibacterial;EN:2-acethylamino-5-nitrothiazole;MW:187.178;EXA:-
+
<18,?5,{2,5}=dl,2:N,4:S,3:/NHCO!,5:/NO2
@@ -2266,6 +2100,14 @@
+
<30,Ph, at 1,\,SOO,!, at 4,\,/OH,!,/!OH,!`1.1,NH,!`1.1,//O,!,/Cl,!,Cl
+------------------------------------------------------------------------------
+Cat:antibacterial;EN:Oxadiargyl;MW:341.19;EXA:-
++
+<30,Ph,{1,3}:/Cl,6:/'(O,!2,!!!), at 4,\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??!
++------------------------------------------------------------------------------
+Cat:antibacterial;EN:Oxaziclomefone;MW:376.277;EXA:-
++
+<30,?6,6=dl,4:N,2:O,1:/_,5://O,6:/Ph, at 4,\,??,!,|,Ph,{3,5}:/Cl
++------------------------------------------------------------------------------
%******************************************************************************
Cat:antibiotics;EN:Vancomycin;MW:1449.25;EXA:2
+
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf 2021-08-01 20:35:09 UTC (rev 60132)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf 2021-08-01 20:35:25 UTC (rev 60133)
@@ -1,8 +1,8 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2021.07.18
+% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2021.08.01
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %%% it must be version 4.69
-message "* mcf_exa_soc 2021.07.18";
+input mcf2graph.mf; %%% it must be version 4.70
+message "* mcf_exa_soc 2021.08.01";
message "";
%------------------------------------------------------------------------------
fsize:=(35mm,24mm);
@@ -14,7 +14,7 @@
%ext(defaultfont:="uhvr8r"; defaultscale:=.6; label.lrt(inf_EN,(-2bp,1.5bp));)
%sw_output:=Font;
%ext(defaultfont:="uhvr8r"; defaultscale:=.6;
-%label.lrt(inf_EN&"MW="&cal_MW
+%label.lrt(inf_EN&" MW="&cal_MW
% &"("&decimal(num_MW-scantokens(inf_MW))&")",(-2bp,1.5bp));
%)
%------------------------------------------------------------------------------
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex 2021-08-01 20:35:09 UTC (rev 60132)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex 2021-08-01 20:35:25 UTC (rev 60133)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2021.07.18
+% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2021.08.01
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
\usepackage{graphicx}
@@ -10,7 +10,7 @@
%--------------------------------
%%%%\pdfpkresolution=1200
%--------------------------------
-%%%%\edef\f at ext{pk}%
+%%%\edef\f at ext{pk}%
\edef\f at ext{mps}%
%--------------------------------
\pagestyle{empty}
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf 2021-08-01 20:35:09 UTC (rev 60132)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf 2021-08-01 20:35:25 UTC (rev 60133)
@@ -1,9 +1,9 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2021.07.18
+% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2021.08.01
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %% it must be version 4.69
+input mcf2graph.mf; %% it must be version 4.70
% ** use data base file 'mcf_data_base.mcf'
-message "mcf_man_soc 2021.07.18"; message "";
+message "mcf_man_soc 2021.08.01"; message "";
%------------------------------------------------------------------------
sw_mframe:=0;
sw_expand:=0;
@@ -591,7 +591,7 @@
fsize:=(70mm,16mm);
fmargin:=(2mm,1mm);
sw_trimming:=1;
- MC(<30,?6, at 3,\,!3,//O,!,O,n_^60,@(6,1),H,p_^15)
+ MC(<30,?6, at 3,\,!3,//O,!,O,n_^60,@$(6,1),H,p_^15)
add(drawdot A1 withpen pencircle scaled 2bp;
pickup pencircle scaled 0.1bp;
for i=0 upto 6:
@@ -1269,35 +1269,26 @@
if check(mc)=0: MC(scantokens(mc)) fi
endfont
%***************************************************************************
-beginfont("EN:Lycorine","MW:287.31",
- %-----------------------------------------
- ": <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 ")
- %-----------------------------------------
+beginfont("EN:Maltose","MW:342.3",
+ %------------------------------------------------------
+ ": #1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, ",
+ ": {1^$-90,2^$90,3^$-90}:/OH`-.5,6^$90:/!OH`-.5, ",
+ ": @4,$-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,##,",
+ ": {2^$90,3^$-90,4^$-90}:/OH`-.5,6^$90:/!OH`-.5 ")
+ %------------------------------------------------------
fsize:=(50mm,20mm);
if check(mc)=0: MC(scantokens(mc)) fi
endfont
%***********************************************************************
-beginfont("EN:Gibberellin A3","MW:346.37",
- %----------------------------------------
- ": <18,?5,3=?7,5=?6[12], at 8,160`1.3,&3, ",
- ": 13=dl,6=wf,8=wb, ",
- ": @5,40~zf`1,O,50,//O^180,&14~zb, ",
- ": 2:/COOH,7://_,13:*/OH,8:/*OH, ",
- ": 14:*/_,{1,4}:*/H^60 ")
- %----------------------------------------
- fsize:=(50mm,18mm);
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-%***************************************************************************
-beginfont("EN:Quinine","MW:324.42",
- %----------------------------------------
- ": <30,Ph,3=Ph,7:N,6:/O!, ",
- ": @10,\,*/OH,/H~zf^-60,!, ",
- ": |,?6,2:N,1:*/H^60,4:*/!!, ",
- ": @2,165~zf,60,&5~zb ")
- %----------------------------------------
+beginfont("EN:Cellobiose","MW:342.3",
+ %------------------------------------------------------
+ ": #1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##, ",
+ ": {1^$-90,2^$90,3^$-90}:/OH`-.5,6^$90:/!OH`-.5, ",
+ ": @4,$0~arc_ltr,O,$0~arc_lbr, ",
+ ": |,#1.25,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##,",
+ ": {2^$90,3^$-90,4^$-90}:/OH`-.5,6^$90:/!OH`-.5 ")
+ %------------------------------------------------------
fsize:=(50mm,20mm);
if check(mc)=0: MC(scantokens(mc)) fi
endfont
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex 2021-08-01 20:35:09 UTC (rev 60132)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex 2021-08-01 20:35:25 UTC (rev 60133)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format manual by Akira Yamaji 2021.07.18
+% Molecular Coding Format manual by Akira Yamaji 2021.08.01
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
\usepackage[pdftex]{graphicx}
@@ -667,10 +667,11 @@
\subsubsection{Move position}
\index{"@()}%
\begin{verbatim}
-@(x,y) : Move to (l*x,l*y) from origin
- ** l=bond length of ring
+@(x,y) : Move (l*x,l*y) from current position
+@$(x,y): Move (l*x,l*y) from origin(@1)
+ ** l=bond length of ring
-<30,?6, at 3,!4,//O,!,O,n_^60,@(6,1),H,p_^15
+<30,?6, at 3,!4,//O,!,O,n_^60,@$(6,1),H,p_^15
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
@@ -1451,15 +1452,26 @@
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
-\subsection{Lycorine}
+\subsection{Maltose}
+\index{arc\_lb}
+\index{arc\_br}
\begin{verbatim}
-beginfont("EN:Lycorine","MW:287.31",
- %--------------------------------------
- ": Ph,-4=?6,-2=?6,6=?5,(9,12)=?5[3], ",
- ": 13=dl,8:N,{15,17}:O, ",
- ": 9:/*H^180,10:*/H^60, ",
- ": 13:*/OH,14:/*OH ")
- %--------------------------------------
+(bond type for glycan)
+arc_lb : arc left > bottom
+arc_br : arc bottom right
+
+beginfont("EN:Maltose","MW:342.3",
+ %-----------------------------------------
+ ": #1.25,-30~wf_r,30~bd_r`1,30~wb_r, ",
+ ": 120,O,30,&1,##, ",
+ ": {1^$-90,2^$90,3^$-90}:/OH`-.5, ",
+ ": 6^$90:/!OH`-.5, ",
+ ": @4,$-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,##, ",
+ ": {2^$90,3^$-90,4^$-90}:/OH`-.5, ",
+ ": 6^$90:/!OH`-.5 ")
+ %-----------------------------------------
fsize:=(50mm,20mm);
if check(mc)=0: MC(scantokens(mc)) fi
endfont
@@ -1466,31 +1478,26 @@
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
-\subsection{Gibberellin}
+\subsection{Cellobiose}
+\index{arc\_lbr}
+\index{arc\_ltr}
\begin{verbatim}
-beginfont("EN:Gibberellin A3","MW:346.37",
- %----------------------------------------
- ": <18,?5,3=?7,5=?6[12], at 8,160`1.3,&3, ",
- ": 13=dl,6=wf,8=wb, ",
- ": @5,40~zf`1,O,50,//O^180,&14~zb, ",
- ": 2:/COOH,7://_,13:*/OH,8:/*OH, ",
- ": 14:*/_,{1,4}:*/H^60 ")
- %----------------------------------------
- fsize:=(50mm,18mm);
- if check(mc)=0: MC(scantokens(mc)) fi
-endfont
-\end{verbatim}
-\MCFgraph
-%-----------------------------------------------------------------------------
-\subsection{Quinine}
-\begin{verbatim}
-beginfont("EN:Quinine","MW:324.42",
- %-------------------------------
- ": <30,Ph,3=Ph,7:N,6:/O!, ",
- ": @10,\,*/OH,/H~zf^-60,!, ",
- ": |,?6,2:N,1:*/H^60,4:*/!!, ",
- ": @2,165~zf,60,&5~zb ")
- %-------------------------------
+(bond type for glycan)
+arc_lbr : arc left > bottom > right
+arc_ltr : arc left > top > right
+
+beginfont("EN:Cellobiose","MW:342.3",
+ %-----------------------------------------
+ ": #1.25,-30~wf_r,30~bd_r`1,30~wb_r, ",
+ ": 120,O,30,&1,##, ",
+ ": {1^$-90,2^$90,3^$-90}:/OH`-.5, ",
+ ": 6^$90:/!OH`-.5, ",
+ ": @4,$0~arc_ltr,O,$0~arc_lbr, ",
+ ": |,#1.25,-30~wf_r,30~bd_r`1,30~wb_r, ",
+ ": 120,O,30,&1,##, ",
+ ": {2^$90,3^$-90,4^$-90}:/OH`-.5, ",
+ ": 6^$90:/!OH`-.5 ")
+ %-----------------------------------------
fsize:=(50mm,20mm);
if check(mc)=0: MC(scantokens(mc)) fi
endfont
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex 2021-08-01 20:35:09 UTC (rev 60132)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex 2021-08-01 20:35:25 UTC (rev 60133)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2021.07.18
+% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2021.08.01
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% ** mcf2graph.mf must be version 4.69
+% ** mcf2graph.mf must be version 4.70
% ** use mcf_data_base.mcf
\documentclass{article}
%------------------------------------------------------------------------------
Modified: trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
===================================================================
--- trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf 2021-08-01 20:35:09 UTC (rev 60132)
+++ trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf 2021-08-01 20:35:25 UTC (rev 60133)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.69 Copyright (c) 2013-2021 Akira Yamaji
+% mcf2graph ver 4.70 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,
@@ -37,7 +37,7 @@
% Set to use plain.mp (label,arrow,atom) : mpost -s labeloffset=2 FILENAME
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
tracingstats:=1;
-message "* This is mcf2graph ver 4.69 2021.07.18";
+message "* This is mcf2graph ver 4.70 2021.08.01";
%-------------------------------------------------------------------------------------------------
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;
@@ -207,7 +207,7 @@
_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,
- si_,wf_,wb_,zf_,zb_,wv_,bd_);
+ arc_lb,arc_br,arc_lbr,arc_ltr,si_,wf_,wb_,zf_,zb_,wv_,bd_);
%--------------------------------------------------------------------------------------------------
def parameter_list=
sw_numbering,sw_expand,sw_output,sw_ext_all,sw_frame,sw_trimming,sw_arrow_emu,sw_abbreviate,
@@ -454,7 +454,9 @@
| :=(_com,_mark); || := (_com,_moff); ##:=(_com,_len_e);
_:=Me; \:=0; \\:=zero_dm; *\:=zero_wf; \*:=zero_zf; *\*:=zero_wv;
let = ==op_equ; let : ==op_col; let ^ ==op_hat; let ~ ==op_til; let > ==op_lt; let ` ==op_bq;
- def @$ == @.$ enddef; def { == read_number( enddef; let } == ); def '==read_id enddef;
+%%%%%%%%% def @$ == @.$ enddef;
+ def @$ == jump_atom_abs enddef;
+ def { == read_number( enddef; let } == ); def '==read_id enddef;
def < == rot_angle enddef; def @ == jump_atom enddef; def & == cyc_atom enddef;
def # == chg_length enddef; def $ == abs_adress enddef; def &$ == &.$ enddef;
def / == group_si enddef; def // == group_dm enddef; def */ == group_wf enddef;
@@ -474,8 +476,11 @@
tertiarydef a op_bq b = if known b:: (_tmp_len,b),a else:: _nop,a fi enddef;
def rot_angle primary n = (_rot_ang,n) enddef;
def cyc_atom primary n = (_cyc,n) enddef;
+def jump_atom_abs primary a =
+ if numeric a:: (_jp_atom,$a) elseif pair a:: (_jp_atom,$1),<$0,angle(a)~0`length(a),<$0 fi
+enddef;
def jump_atom primary a =
- if numeric a:: (_jp_atom,a) elseif pair a:: (_jp_atom,$1),<$0,angle(a)~0`length(a),<$0 fi
+ if numeric a:: (_jp_atom,a) elseif pair a:: <$0,angle(a)~0`length(a),<$0 fi
enddef;
def chg_length primary n = (_com,_len_s),(_chg_len,n) enddef;
def group_si secondary n = if known n:: (_group_si,n) else:: _nop fi enddef;
@@ -1289,12 +1294,12 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def draw_bond(expr NUM)=
begingroup
- save ww,ap,am,ang,col,len,Ls,Le,pA,zA,zL;
+ save ww,aw,ap,am,ang,col,len,Ls,Le,pA,zA,zL;
pair pA,Ls,Le;
path zA,zL;
%-----------------------------------------------------------------------------------------------
- nL:=lineB[NUM]; ang:=angB[NUM]; nS:=sB[NUM]; nE:=eB[NUM]; col:=colorB[NUM];
- zL:=posA[nS]--posA[nE]; ww:=wedge_wd; ap:=ang+90; am:=ang-90;
+ nL:=lineB[NUM]; ang:=angB[NUM]; nS:=sB[NUM]; nE:=eB[NUM];
+ col:=colorB[NUM]; zL:=posA[nS]--posA[nE]; ww:=wedge_wd; ap:=ang+90; am:=ang-90; aw:=atom_wd;
%-----------------------------------------------------------------------------------------------
if (numS[nS]=0)and(numS[nE]=0)or(sw_numbering>=1):
Ls:=posA[nS]; Le:=posA[nE]; pA:=(.1,.9);
@@ -1323,17 +1328,15 @@
draw Le for i=1 upto nB:
..controls(((i-.5)/nB)[sfrt(Le,nA,iif(odd(i),ap,am)),sfrt(Ls,nA,iif(odd(i),ap,am))])
..(i/nB)[Le,Ls] endfor ..Ls Cp(col);
-%
ef nL=wf_r: filldraw Ls--sfrt(Le,.35ww,am)--sfrt(Le,.35ww,ap)--cycle wpcs .05ww Cp(col);
ef nL=wb_r: filldraw sfrt(Ls,.35ww,am)--Le--sfrt(Ls,.35ww,ap)--cycle wpcs .05ww Cp(col);
ef nL=bd_r: draw zA wpcs .65bondgap Cp(col);
-%
- ef nL=vf: draw zA Cp(col);draw sfrt(Le,bondgap,ang-150)--Le--sfrt(Le,bondgap,ang+150) Cp(col);
- ef nL=vb: draw zA Cp(col);draw sfrt(Ls,bondgap,ang-30)--Ls--sfrt(Ls,bondgap,ang+30) Cp(col);
- ef nL=si_: erase draw subpath (0.15,0.85) of zA wpcs 0.8bondgap; draw zA Cp(col);
- ef nL=dl_: erase draw subpath (0.15,0.85) of sfrt(subpath pA of zA,.5bondgap,ap) wpcs 1.8bondgap;
+ ef nL=vf: draw zA Cp(col);draw sfrt(Le,bondgap,ang-150)--Le--sfrt(Le,bondgap,ang+150) Cp(col);
+ ef nL=vb: draw zA Cp(col);draw sfrt(Ls,bondgap,ang-30)--Ls--sfrt(Ls,bondgap,ang+30) Cp(col);
+ ef nL=si_: erase draw subpath (.15,.85) of zA wpcs 0.8bondgap; draw zA Cp(col);
+ ef nL=dl_: erase draw subpath (.15,.85) of sfrt(subpath pA of zA,.5bondgap,ap) wpcs 1.8bondgap;
draw zA Cp(col); draw sfrt(subpath pA of zA,bondgap,ap) Cp(col);
- ef nL=dr_: erase draw subpath (0.15,0.85) of sfrt(subpath pA of zA,.5bondgap,am) wpcs 1.8bondgap;
+ ef nL=dr_: erase draw subpath (.15,.85) of sfrt(subpath pA of zA,.5bondgap,am) wpcs 1.8bondgap;
draw zA Cp(col); draw sfrt(subpath pA of zA,bondgap,am) Cp(col);
ef nL=dm_: erase draw subpath(0.15,0.85) of zA wpcs 1.8 bondgap;
draw sfrt(zA,bondgap/1.75,ap) Cp(col); draw sfrt(zA,bondgap/1.75,am) Cp(col);
@@ -1354,6 +1357,16 @@
ef nL=bd_: erase draw subpath(0.15,0.85) of zA wpcs 1.6bondgap;
draw zA withpen penrazor rotated ap scaled bondgap Cp(col);
ef nL=nb:
+ %-- bond type for glycan ----------------------------------------------------------------------
+ ef nL=arc_lb: draw Ls--Ls-(0,aw)..posA[nE]+(-1.2aw,0)..posA[nE]-(.6aw,0) Cp(col);
+ ef nL=arc_br: draw posA[nS]+(.6aw,0)..posA[nS]+(1.2aw,0)..Le-(0,aw)--Le Cp(col);
+ ef nL=arc_lbr: draw posA[nS]+(0,iif(numS[nS]=0,0,-.6aw))--posA[nS]+(0,-.8aw)
+ ..0.5[posA[nS],posA[nE]]+(0,-1.7aw)..posA[nE]+(0,-.8aw)
+ --posA[nE]+(0,iif(numS[nE]=0,0,-.6aw)) Cp(col);
+ ef nL=arc_ltr: draw posA[nS]+(0,iif(numS[nS]=0,0,0.6aw))--posA[nS]+(0,.8aw)
+ ..0.5[posA[nS],posA[nE]]+(0,1.7aw)..posA[nE]+(0,.8aw)
+ --posA[nE]+(0,iif(numS[nE]=0,0,.6aw)) Cp(col);
+ %----------------------------------------------------------------------------------------------
fi
endgroup
enddef;
@@ -1932,6 +1945,9 @@
R:='("R"); R1:='("{R^1^}"); R2:='("{R^2^}"); R3:='("{R^3^}"); R4:='("R^4^"); R5:='("{R^5^}");
R6:='("R6"); R7:='("{R^7^}"); R8:='("{R^8^}"); R9:='("{R^9^}"); R10:='("R^10^"); R11:='("{R^11^}");
%-------------------------------------------------------------------------------------------------
+hexose_hp:='(#1.4,-30~wf_r,30~bd_r`1,30~wb_r,120,O,30,&1,##);
+Pyranose_hp:='(#1.4,-35~wf_r,35~bd_r`1,30~wb_r,130`1.66,O,&1,##);
+%-------------------------------------------------------------------------------------------------
xCH3:='(/H,/H^60,60,H); xNH:='(N,/H); xNH2:='(N,/H,60,H); xNO2:='(N,//O,60~dm,O); xNO:='(N,!~dm,O);
xSO2H:='(S,//O,!,O,!,H); xSO3H:='(S,//O^35,//O^-35,!,O,!,H); xCOO:='(//O,!,O);
xOH:='(O,!,H); xCHO:='(//O,!,H); xCOOH:='(//O,!,O,!,H); xCN:='(!~tm,N); xSH:='(S,!,H);
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