texlive[57714] Master/texmf-dist: mcf2graph (11feb21)
commits+karl at tug.org
commits+karl at tug.org
Thu Feb 11 23:54:30 CET 2021
Revision: 57714
http://tug.org/svn/texlive?view=revision&revision=57714
Author: karl
Date: 2021-02-11 23:54:29 +0100 (Thu, 11 Feb 2021)
Log Message:
-----------
mcf2graph (11feb21)
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_exa_soc.mf
trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
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 2021-02-11 22:54:15 UTC (rev 57713)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG 2021-02-11 22:54:29 UTC (rev 57714)
@@ -1,6 +1,21 @@
*******************************************************************************
- Changelog of mcf2graph software package by Akira Yamaji 2021-01-31
+ Changelog of mcf2graph software package by Akira Yamaji 2021-02-11
*******************************************************************************
+[ver. 4.57 / 2021-02-11]
+ -change syntax
+ n:@ => @n
+ n:# => &n
+ &"+" => "+"
+ &"-" => "-"
+ |=n => #n
+ =| => ##
+ -delete command ``
+ -delete command a@#b
+ -delete command A[1],A[-1]
+ -delete bond type d,w,z
+ -fix bug in MOL file output
+ -update MCF manual,example
+
[ver. 4.56 / 2021-01-31]
-fix bug in molecular weight calculation
-fix bug in report output
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/README
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2021-02-11 22:54:15 UTC (rev 57713)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/README 2021-02-11 22:54:29 UTC (rev 57714)
@@ -1,7 +1,7 @@
********************************************************************************
mcf2graph : Convert Molecular Coding Format to graphics with METAFONT/METAPOST
Author : Akira Yamaji
- version : 4.56 2021-01-31
+ version : 4.57 2021-02-11
E-mail : mcf2graph at gmail.com
Located at : http://www.ctan.org/pkg/mcf2graph
********************************************************************************
@@ -35,16 +35,17 @@
( 1) >mpost -s bboxmargin=0 FILENAME => output no graphic file
( 2) >mpost -s bboxmargin=1 FILENAME => output first font only (for test)
( 3) >mpost -s ahangle=0 FILENAME => output eps file (.mps default)
- ( 4) >mpost -s ahangle=1 FILENAME => output png file
- ( 5) >mpost -s ahangle=2 FILENAME => output svg file
- ( 6) >mpost -s ahangle=3 FILENAME => output eps file (.eps)
- ( 7) >mpost -s ahlength=1 FILENAME => output aux file (tag1:var1;tag2:var2;)
- ( 8) >mpost -s ahlength=2 FILENAME => output aux file (tag1;tag2; var1;var2;)
- ( 9) >mpost -s ahlength=3 FILENAME => output report file
- (10) >mpost -s ahlength=5 FILENAME => output mol file(V2000)
- (11) >mpost -s ahlength=6 FILENAME => output mol file(V3000)
- (12) >mpost -s labeloffset=1 FILENAME => use plain.mp 'label','drawarrow'
- (13) >mpost -s labeloffset=2 FILENAME => atomfont="uhvr8r"
+ ( 4) >mpost -s ahangle=1 FILENAME => output png file (600dpi)
+ ( 5) >mpost -s ahangle=13 FILENAME => output png file (1200dpi)
+ ( 6) >mpost -s ahangle=2 FILENAME => output svg file
+ ( 7) >mpost -s ahangle=3 FILENAME => output eps file (.eps)
+ ( 8) >mpost -s ahlength=1 FILENAME => output aux file (tag1:var1;tag2:var2;)
+ ( 9) >mpost -s ahlength=2 FILENAME => output aux file (tag1;tag2; var1;var2;)
+ (10) >mpost -s ahlength=3 FILENAME => output report file
+ (11) >mpost -s ahlength=5 FILENAME => output mol file(V2000)
+ (12) >mpost -s ahlength=6 FILENAME => output mol file(V3000)
+ (13) >mpost -s labeloffset=1 FILENAME => use plain.mp 'label','drawarrow'
+ (14) >mpost -s labeloffset=2 FILENAME => atomfont="uhvr8r"
4. License
Permission is hereby granted, free of charge, to any person obtaining a copy
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf 2021-02-11 22:54:15 UTC (rev 57713)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf 2021-02-11 22:54:29 UTC (rev 57714)
@@ -1,8 +1,8 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2021.01.31
+% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2021.02.11
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %%% it must be version 4.56 or later
-message "* mcf_exa_soc 2021.01.31";
+input mcf2graph.mf; %%% it must be version 4.57
+message "* mcf_exa_soc 2021.02.11";
message "";
%-------------------------------------------------------------------------
fsize:=(35mm,24mm);
@@ -61,7 +61,7 @@
endfont
%***************************************************************************
beginfont("EN:Limonene","MW:136.24")
- MC(<30,?6,2=dl,2:/_,5:*\,/_,!!)
+ MC(<30,?6,2=dl,2:/_, at 5,*\,/_,!!)
endfont
%***************************************************************************
beginfont("EN:l-Menthol","MW:156.27")
@@ -89,17 +89,17 @@
endfont
%**************************************************************************
beginfont("EN:Tocopherol","MW:430.717")
- MC(<30,Ph,3=?6,7:O,{1,2,5}:/_,8:/*_^60,6:/OH,8:\,|,!12,{4,8}:/*_,12:/_)
+ MC(<30,Ph,3=?6,7:O,{1,2,5}:/_,8:/*_^60,6:/OH, at 8,\,|,!12,{4,8}:/*_,12:/_)
endfont
%***************************************************************************
beginfont("EN:Carotene","MW:536.8726")
MC(<30,?6,4=dl,3:??,5:/_,
- 4:\,|,!18,{1,3,5,7,9,11,13,15,17}=dr,{3,7,12,16}:/_,
+ @4,\,|,!18,{1,3,5,7,9,11,13,15,17}=dr,{3,7,12,16}:/_,
?6,-6=dl,-5:/_,-1:??)
endfont
%***************************************************************************
beginfont("EN:Adrenalin","MW:183.21")
- MC(<30,Ph,{1,6}:/OH,4:\,*/OH,!2,NH,!)
+ MC(<30,Ph,{1,6}:/OH, at 4,\,*/OH,!2,NH,!)
endfont
%***************************************************************************
beginfont("EN:Caffeine","MW:194.194")
@@ -107,21 +107,22 @@
endfont
%***************************************************************************
beginfont("EN:Nicotine","MW:162.23");
- MC(<30,Ph,2:N,4:\,?5,8:N!)
+ MC(<30,Ph,2:N, at 4,\,?5,8:N!)
endfont;
%**************************************************************************
beginfont("EN:Capsaicin","MW:305.418")
- MC(<30,Ph,1:/OH,6:/O!,4:\,!,NH,!,//O,!7,?!,-3=d)
+ MC(<30,Ph,1:/OH,6:/O!, at 4,\,!,NH,!,//O,!7,?!,-3=dl)
endfont
%***************************************************************************
beginfont("EN:Thiamine","MW:300.81")
- MC(<30,Ph,4:/NH2,3:\`1,!,<-12,?5,{-1,-4}=dl,{1,5,8}:N,11:S,{6,9}:/_,
- -3:\,!2,OH,8:&"+"^72,11:@,-48~0`2.4,Cl[-1])
+ MC(<30,Ph,4:/NH2, at 3,\`1,!,<-12,?5,{-1,-4}=dl,{1,5,8}:N,11:S,{6,9}:/_,
+ @-3,\,!2,OH,8:"+"^72)
+ MCat(.95,.75)(Cl,"-"^15)
endfont
%**************************************************************************
beginfont("EN:Gibberellin A3","MW:346.379");
- MC(<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:#,
+ MC(<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)
endfont;
%**************************************************************************
@@ -128,16 +129,16 @@
beginfont("EN:Cholesterol","MW:386.664")
MC(<30,?6,{-4,-2}=?6,-4=?5,7=dl,
1:*/OH,{4,12}:*/_^60,
- 10:/*H^180,{11,-1}:/*H^-60,9:*/H^60,-1:@,17,/*_,!4,?!)
+ 10:/*H^180,{11,-1}:/*H^-60,9:*/H^60, at -1,17,/*_,!4,?!)
endfont
%***************************************************************************
beginfont("EN:Riboflavin","MW:376.37")
MC(<30,Ph,3=?6,9=?6,{8,16}=dl,{7,10,14}:N,12:NH,{11,13}://O,{1,6}:/_,
- 10:\`1.2,!,*/OH,!,/*OH,!,*/OH,!2,OH)
+ @10,\`1.2,!,*/OH,!,/*OH,!,*/OH,!2,OH)
endfont
%***************************************************************************
beginfont("EN:Resveratrol","MW:228.24")
- MC(<30,Ph,4:\,!!,!,Ph,{2,6,-3}:/OH)
+ MC(<30,Ph, at 4,\,!!,!,Ph,{2,6,-3}:/OH)
endfont
%***************************************************************************
beginfont("EN:Glutathione","MW:307.33")
@@ -149,23 +150,23 @@
endfont
%***************************************************************************
beginfont("EN:Kekulene","MW:600.7")
- MC(<30,Ph,{3,-2,-3,-2,-3,-2,-3,-2,-3,-2}=?6,(-3,6)=?6[3],-4@#6,
+ MC(<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)
endfont
%***************************************************************************
beginfont("EN:18-Crown-6","MW:264.32")
MC(<-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:#)
+ O,-60,60,60,O,-60,60,60,O,-60,60,&1)
endfont
%***************************************************************************
beginfont("EN:Porphyrin","MW:310.4")
-MC(<9,|=1,?5,3:\,54,?5,-2:\,54,?5,-2:\,54,?5,-2:\,5:#,=|,
+MC(<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)
endfont
%***************************************************************************
beginfont("EN:Sulflower","MW:448.69")
- MC(<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,
+ MC(<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)
endfont
%***************************************************************************
@@ -178,11 +179,12 @@
endfont
%***************************************************************************
beginfont("EN:Sudan red 1","MW:248.28")
- MC(<30,Ph,1=Ph,4:/OH,3:\,N,!!,N,!,Ph)
+ MC(<30,Ph,1=Ph,4:/OH, at 3,\,N,!!,N,!,Ph)
endfont
%***************************************************************************
beginfont("EN:Basic blue 1","MW:319.86")
- MC(<30,Ph,3=Ph,6=Ph,2:S,5:N,{8,13}:/N?!,2:&"+",9:@,0~0`1,Cl[-1])
+ MC(<30,Ph,3=Ph,6=Ph,2:S,5:N,{8,13}:/N?!,2:"+")
+ MCat(1,.7)(Cl,"-"^15)
endfont
%***************************************************************************
beginfont("EN:Disperse violet 1","MW:238.25")
@@ -190,7 +192,7 @@
endfont
%***************************************************************************
beginfont("EN:Vat blue 1","MW:262.27")
- MC(<30,Ph,3=?5,8:\\,?5,-3=dr,-3=Ph,{7,14}:NH,{9,11}://O)
+ MC(<30,Ph,3=?5, at 8,\\,?5,-3=dr,-3=Ph,{7,14}:NH,{9,11}://O)
endfont
%***************************************************************************
beginfont("EN:Atrazine","MW:215.7")
@@ -202,52 +204,53 @@
endfont
%***************************************************************************
beginfont("EN:pp-DDT","MW:354.49")
- MC(<30,Ph,6:/Cl,3:\,/CCl3,!,Ph,-3:/Cl)
+ MC(<30,Ph,6:/Cl, at 3,\,/CCl3,!,Ph,-3:/Cl)
endfont
%***************************************************************************
beginfont("EN:Endrin","MW:380.91")
MC(<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,
+ @2,210~wf`1.5,&5~wb, at 7,210~zf`1.5,&10~zb,
{1,2,5,6,12^-210,12^-150}:/Cl)
endfont
%***************************************************************************
beginfont("EN:Acrinathrin","MW:541.45")
MC(<-30,?3,2^-35:*/_,2^35:/*Me,
- 1:\,!~dl,!,//O,!,O,!,/CF3,!,CF3,3:\,//O,!,O,!,/CN,!,Ph,-4:\,O,-60,Ph)
+ @1,\,!~dl,!,//O,!,O,!,/CF3,!,CF3, at 3,\,//O,!,O,!,/CN,!,Ph, at -4,\,O,-60,Ph)
endfont
%***************************************************************************
beginfont("EN:Cafenstrole","MW:350.4")
-MC(<30,Ph,{2,4,6}:/_,3:\,SOO,!,|,?5,{2,5}=dl,{2,4,5}:N,-2:\,//O,!,N,/!,!2)
+MC(<30,Ph,{2,4,6}:/_, at 3,\,SOO,!,|,?5,{2,5}=dl,{2,4,5}:N, at -2,\,//O,!,N,/!,!2)
endfont
%***************************************************************************
beginfont("EN:Carfentrazone-ethyl","MW:412.19")
- MC(<30,Ph,4:/F,6:/Cl,1:\,!,/Cl,!,//O,!,O,!2,
- 3:\,|,?5,4=dl,{1,3,5}:N,-4://O,-3:/CF2,-2:/_)
+ MC(<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:/_)
endfont
%***************************************************************************
beginfont("EN:Carboxin","MW:235.301")
-MC(<30,?6,3=dl,2:S,5:O,4:/_,3:\,//O,!,NH,!,Ph)
+MC(<30,?6,3=dl,2:S,5:O,4:/_, at 3,\,//O,!,NH,!,Ph)
endfont
%***************************************************************************
beginfont("EN:Clomazone","MW:239.7")
- MC(<30,Ph,2:/Cl,3:\,!,|,?5,1:N,2:O,-2^-35:/_,-2^35:/_,-1://O)
+ MC(<30,Ph,2:/Cl, at 3,\,!,|,?5,1:N,2:O,-2^-35:/_,-2^35:/_,-1://O)
endfont
%***************************************************************************
beginfont("EN:Halfenprox","MW:477.4")
- MC(<30,Ph,6:\,O,!,/F^35,/F^-35,!,Br,3:\,!,??,!,O,!,!,Ph,-2:\,O,60,Ph)
+ MC(<30,Ph, at 6,\,O,!,/F^35,/F^-35,!,Br, at 3,\,!,??,!,O,!,!,Ph, at -2,\,O,60,Ph)
endfont
%***************************************************************************
beginfont("EN:Paraquat","MW:257.16")
- MC(Ph,4:\,Ph,{1,10}:N!,1:&"+"^-90,10:&"+"^90,
- 10:@,0`1.5~0,Cl[-1],90~0`.6,Cl[-1])
+ MC(Ph, at 4,\,Ph,{1,10}:N!,1:"+"^-90,10:"+"^90)
+ MCat(1,.75)(Cl,"-"^15)
+ MCat(1,.60)(Cl,"-"^15)
endfont
%***************************************************************************
beginfont("EN:Picolinafen","MW:376.331")
- MC(<30,Ph,5:/CF3,3:\,O,!,|,Ph,2:N,3:\,//O,!,NH,!,|,Ph,4:/F)
+ MC(<30,Ph,5:/CF3, at 3,\,O,!,|,Ph,2:N, at 3,\,//O,!,NH,!,|,Ph,4:/F)
endfont
%***********************************************************************
beginfont("EN:Quinoxyfen","MW:308.13")
- MC(<30,Ph,4=Ph,10:N,{2,6}:/Cl,7:\,O,!,|,Ph,4:/F)
+ MC(<30,Ph,4=Ph,10:N,{2,6}:/Cl, at 7,\,O,!,|,Ph,4:/F)
endfont
%***********************************************************************
beginfont("EN:Quitozene","MW:295.3")
@@ -255,33 +258,33 @@
endfont
%***************************************************************************
beginfont("EN:Bitertanol","MW:337.4")
- MC(<30,Ph,3:\,Ph,-3:\,O,!2,/OH,!,??!,14:\,|,?5,{2,4}=dl,{1,2,4}:N)
+ MC(<30,Ph, at 3,\,Ph, at -3,\,O,!2,/OH,!,??!, at 14,\,|,?5,{2,4}=dl,{1,2,4}:N)
endfont
%***************************************************************************
beginfont("EN:Bifenox","MW:342.14")
- MC(<30,Ph,{4,6}:/Cl,3:\,O,!,Ph,-4:/COO!,-3:/NO2)
+ MC(<30,Ph,{4,6}:/Cl, at 3,\,O,!,Ph,-4:/COO!,-3:/NO2)
endfont
%***************************************************************************
beginfont("EN:Simeconazole","MW:293.417")
MC(<36,?5,{1,3,5}:N,{1,4}=dl,
- 3:@,30,!,/OH^30,!2,Si,/_,/_^60,!,7:@,-30,Ph,-3:/F)
+ @3,30,!,/OH^30,!2,Si,/_,/_^60,!, at 7,-30,Ph,-3:/F)
endfont
%***************************************************************************
beginfont("EN:Fenamidone","MW:311.403")
- MC(<18,?5,4=dl,{3,5}:N,2://O,3:\,NH,!,Ph,4:/S!,1^52:*/_,1^-48~zf:/Ph)
+ MC(<18,?5,4=dl,{3,5}:N,2://O, at 3,\,NH,!,Ph,4:/S!,1^52:*/_,1^-48~zf:/Ph)
endfont
%***************************************************************************
beginfont("EN:Fenpyroximate","MW:421.49")
- MC(<-6,?5,{3,5}=db,{1,2}:N,{2,5}:/Me,3:\^-15,O,!,Ph,
- 4:\,!~dr,N,!,O,!2,|,Ph,4:\,//O,-60,O,!4)
+ MC(<-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)
endfont
%***************************************************************************
beginfont("EN:Chlorsulron","MW:380.648")
- MC(<30,Ph,6:/NH2,1:\,SOO,!,NH2,3:\,SOO,!,NH2,4:\,/Cl,60~dl,/Cl,!,Cl)
+ MC(<30,Ph,6:/NH2, at 1,\,SOO,!,NH2, at 3,\,SOO,!,NH2, at 4,\,/Cl,60~dl,/Cl,!,Cl)
endfont
%***************************************************************************
beginfont("EN:Enrofloxacin","MW:359.401")
- MC(<30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O,1:\,|,?6,1:N,4:N,4:/!)
+ MC(<30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O, at 1,\,|,?6,1:N,4:N,4:/!)
endfont
%***************************************************************************
beginfont("EN:Fenitrothion","MW:277.23")
@@ -289,8 +292,8 @@
endfont
%***************************************************************************
beginfont("EN:Fipronil","MW:437.2")
-MC(<30, Ph,{2,4}:/Cl,6:/CF3,3:\,|,?5,{2,4}=dl,{1,2}:N,3:/CN,5:/NH2,
- -2:\,S,//O,!,CF3)
+MC(<30, Ph,{2,4}:/Cl,6:/CF3, at 3,\,|,?5,{2,4}=dl,{1,2}:N,3:/CN,5:/NH2,
+ @-2,\,S,//O,!,CF3)
endfont
%***************************************************************************
beginfont("EN:Flumequine","MW:261.225")
@@ -298,15 +301,15 @@
endfont
%***************************************************************************
beginfont("EN:Imazalil","MW:297.2")
- MC(<-30,!2,O,!2,!~dr,1:@,60,|,?5,{2,4}=dl,{1,3}:N,$2:\,|,Ph,{4,6}:/Cl)
+ MC(<-30,!2,O,!2,!~dr, at 1,60,|,?5,{2,4}=dl,{1,3}:N, at .$2,\,|,Ph,{4,6}:/Cl)
endfont
%***************************************************************************
beginfont("EN:Imidacloprid","MW:255.662")
- MC(<30,Ph,1:N,6:/Cl,3:\,!,|,?5,2=dl,1:N,3:N,2:/'(NH,!,NO2))
+ MC(<30,Ph,1:N,6:/Cl, at 3,\,!,|,?5,2=dl,1:N,3:N,2:/'(NH,!,NO2))
endfont
%***********************************************************************
beginfont("EN:Kresoxim-Methyl","MW:313.348")
- MC(<30,Ph,3:\,/COO!,!~dr,N,!,O,!,4:\,!,O,!,Ph,-1:/_)
+ MC(<30,Ph, at 3,\,/COO!,!~dr,N,!,O,!, at 4,\,!,O,!,Ph,-1:/_)
endfont
%***************************************************************************
beginfont("EN:Nalidixic acid","MW:232.239")
@@ -314,43 +317,43 @@
endfont
%***********************************************************************
beginfont("EN:Oryzalin","MW:346.4")
- MC(<30,Ph,{1,3}:/NO2,5:\,SOO,!,NH2,2:\,/!2,N,!3)
+ MC(<30,Ph,{1,3}:/NO2, at 5,\,SOO,!,NH2, at 2,\,/!2,N,!3)
endfont
%***********************************************************************
beginfont("EN:Oxadiazon","MW:345.2")
-MC(<30,Ph,{4,6}:/Cl,1:/O!?!,3:\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??!)
+MC(<30,Ph,{4,6}:/Cl,1:/O!?!, at 3,\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??!)
endfont
%***********************************************************************
beginfont("EN:Oxadixyl","MW:278.3")
- MC(<30,Ph,{2,4}:/_,3:\,N,!1,//O,!2,O,!,7:\,|,?5,1:N,2:O,5://O)
+ MC(<30,Ph,{2,4}:/_, at 3,\,N,!1,//O,!2,O,!, at 7,\,|,?5,1:N,2:O,5://O)
endfont
%***********************************************************************
beginfont("EN:Oxyfluorfen","MW:361.701")
-MC(<30,Ph,6:/CF3,4:/Cl,3:\,O,!,Ph,-3:/NO2,-4:\,O,!2)
+MC(<30,Ph,6:/CF3,4:/Cl, at 3,\,O,!,Ph,-3:/NO2, at -4,\,O,!2)
endfont
%***************************************************************************
beginfont("EN:Sulfadimidine","MW:278.33")
- MC(<30,Ph,1:/NH2,4:\,SOO,!,NH,!,|,Ph,{2,4}:N,{3,5}:/_)
+ MC(<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,{2,4}:N,{3,5}:/_)
endfont
%***************************************************************************
beginfont("EN:Sulfamerazine","MW:264.303")
- MC(<30,Ph,1:/NH2,4:\,SOO,!,NH,!,|,Ph,{2,6}:N,3:/_)
+ MC(<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,{2,6}:N,3:/_)
endfont
%***************************************************************************
beginfont("EN:Sulfadoxine","MW:310.328")
- MC(<30,Ph,1:/NH2,4:\,SOO,!,NH,!,|,Ph,{4,6}:N,{2,3}:/O!)
+ MC(<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,Ph,{4,6}:N,{2,3}:/O!)
endfont
%***************************************************************************
beginfont("EN:Sulfamethoxazole","MW:253.276")
- MC(<30,Ph,1:/NH2,4:\,SOO,!,NH,!,|,?5,{2,5}=dl,4:O,5:N,3:/_)
+ MC(<30,Ph,1:/NH2, at 4,\,SOO,!,NH,!,|,?5,{2,5}=dl,4:O,5:N,3:/_)
endfont
%***************************************************************************
beginfont("EN:Thiamethoxam","MW:291.71")
- MC(<30,?6,4:N,2:O,6:N!,5://'(N,!,NO2),4:\,!,|,?5,{1,3}=dl,3:N,5:S,4:/Cl)
+ MC(<30,?6,4:N,2:O,6:N!,5://'(N,!,NO2), at 4,\,!,|,?5,{1,3}=dl,3:N,5:S,4:/Cl)
endfont
%***************************************************************************
beginfont("EN:Thiamphenicol","MW:355")
- MC(<30,Ph,1:\,SOO,!,4:\,/OH,!,/!OH,!`1.1,NH,!`1.1,//O,!,/Cl,!,Cl)
+ MC(<30,Ph, at 1,\,SOO,!, at 4,\,/OH,!,/!OH,!`1.1,NH,!`1.1,//O,!,/Cl,!,Cl)
endfont
%***************************************************************************
beginfont("EN:Pyridaphenthion","MW:340.334")
@@ -359,7 +362,7 @@
%***************************************************************************
beginfont("EN:Permethrin","MW:391.288")
MC(<-30,?3,2^-35:*/_,2^35:/*_,1:/'(!!,/Cl,!,Cl),
- 3:\,//O,!,O,!2,|,Ph,3:\,O,-60,Ph)
+ @3,\,//O,!,O,!2,|,Ph, at 3,\,O,-60,Ph)
endfont
%***************************************************************************
beginfont("EN:Isoprothiolane","MW:290.392")
@@ -367,157 +370,157 @@
endfont
%***************************************************************************
beginfont("EN:Oxine-Copper","MW:351.852")
- MC(Ph,4:N,5=Ph,-4:\,O,-60,<90,Cu,-90,O,60,|,Ph,5=Ph,10:N,||,
- 4:@,12~vf:#,23:@,12~vf:#)
+ MC(Ph,4:N,5=Ph, at -4,\,O,-60,<90,Cu,-90,O,60,|,Ph,5=Ph,10:N,||,
+ @4,&12~vf, at 23,&12~vf)
endfont
%***************************************************************************
beginfont("EN:Tetraconazole","MW:372.145")
MC(<-6,
- ?5,{2,5}=dl,{1,2,4}:N,4:\,!3,O,!,/F^35,/F^-35,!,CF2,7:\,|,Ph,{4,6}:/Cl)
+ ?5,{2,5}=dl,{1,2,4}:N, at 4,\,!3,O,!,/F^35,/F^-35,!,CF2, at 7,\,|,Ph,{4,6}:/Cl)
endfont
%***************************************************************************
beginfont("EN:Endosulfan","MW:406.904");
- MC(<26,?7,7=?6[13],11:@,208~wf`1.45,8~wb:#,10=dl,{3,5}:O,4:S,4://O,
+ MC(<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)
endfont;
%***********************************************************************
beginfont("EN:Uniconazole-P","MW:291.779")
- MC(<30,Ph,6:/Cl,3:\,!~dl,!,/OH,!,??!,8:\,|,?5,{2,4}=dl,{1,2,4}:N)
+ MC(<30,Ph,6:/Cl, at 3,\,!~dl,!,/OH,!,??!, at 8,\,|,?5,{2,4}=dl,{1,2,4}:N)
endfont
%***************************************************************************
beginfont("EN:Oxadiargyl","MW:341.19")
- MC(<30,Ph,{1,3}:/Cl,6:/'(O,!2,!!!),4:\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??!)
+ MC(<30,Ph,{1,3}:/Cl,6:/'(O,!2,!!!), at 4,\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??!)
endfont
%***************************************************************************
beginfont("EN:Oxaziclomefone","MW:376.277")
- MC(<30,?6,6=dl,4:N,2:O,1:/_,5://O,6:/Ph,4:\,??,!,|,Ph,{3,5}:/Cl)
+ MC(<30,?6,6=dl,4:N,2:O,1:/_,5://O,6:/Ph, at 4,\,??,!,|,Ph,{3,5}:/Cl)
endfont
%***************************************************************************
beginfont("EN:Trimetoprim","MW:290.323")
- MC(<30,Ph,{1,5}:N,{2,6}:/NH2,3:\,!,|,Ph,{3,4,5}:/O!)
+ MC(<30,Ph,{1,5}:N,{2,6}:/NH2, at 3,\,!,|,Ph,{3,4,5}:/O!)
endfont
%***************************************************************************
beginfont("EN:Ciprofloxacin","MW:331.347")
MC(<30,Ph,-4=?6,9=dl,7:N,
- 6:/F,7:/?3,9:/COOH,10://O,1:\,|,?6,1:N,4:NH)
+ 6:/F,7:/?3,9:/COOH,10://O, at 1,\,|,?6,1:N,4:NH)
endfont
%***************************************************************************
beginfont("EN:Danofloxacin","MW:357.385")
MC(<30,Ph,-4=?6,9=dl,7:N,
6:/F,7:/?3,9:/COOH,10://O,
- 1:\,|,?6,2:@,-200`1.1,5:#,{1,4}:N,4:*/_)
+ @1,\,|,?6, at 2,-200`1.1,&5,{1,4}:N,4:*/_)
endfont
%***************************************************************************
beginfont("EN:Marbofloxacin","MW:362.361")
MC(<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!)
+ @1,\,|,?6,1:N,4:N!)
endfont
%***************************************************************************
beginfont("EN:Ofloxacin","MW:361.373")
MC(<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:/_)
+ @1,\,|,?6,{1,4}:N,4:/_)
endfont
%***************************************************************************
beginfont("EN:Ormetoprim","MW:274.324")
- MC(<30,Ph,{1,5}:N,{2,6}:/NH2,3:\,!,|,Ph,2:/_,{4,5}:/O!)
+ MC(<30,Ph,{1,5}:N,{2,6}:/NH2, at 3,\,!,|,Ph,2:/_,{4,5}:/O!)
endfont
%***************************************************************************
beginfont("EN:Amoxicillin","MW:365.4042")
MC(<45,?4,-3=?5,2:N,7:S,
3^45:/*H,1://O^15,5:/*COOH^-18,6:??,
- 4:*\^15,NH,!,//O,!,*/NH2,!,Ph,-3:/OH)
+ @4,*\^15,NH,!,//O,!,*/NH2,!,Ph,-3:/OH)
endfont
%***************************************************************************
beginfont("EN:Ampicillin","MW:349.405")
MC(<45,?4,-3=?5,2:N,7:S,
3^45:/*H,1://O^15,5:/*COOH^-18,6:??,
- 4:*\^15,NH,!,//O,!,/*NH2,!,Ph)
+ @4,*\^15,NH,!,//O,!,/*NH2,!,Ph)
endfont
%***************************************************************************
beginfont("EN:Benzyl-Penicillin","MW:334.4")
MC(<45,?4,-3=?5,2:N,7:S,
3^45:/*H,1://O^15,5:/*COOH^-18,6:??,
- 4:*\^15,NH,!,//O,!,!,Ph)
+ @4,*\^15,NH,!,//O,!,!,Ph)
endfont
%***************************************************************************
beginfont("EN:Mecillinam","MW:325.4264")
MC(<45,?4,-3=?5,2:N,7:S,
3^45:/*H,1://O^15,5:/*COOH^-18,6:??,
- 4:*\^15,N,!!,!,?7,-7:N)
+ @4,*\^15,N,!!,!,?7,-7:N)
endfont
%***************************************************************************
beginfont("EN:Nafcillin","MW:414.4748")
MC(<45,?4,-3=?5,2:N,7:S,
3^45:/*H,1://O^15,5:/*COOH^-18,6:??,
- 4:*\^15,NH,!,//O,!,Ph,-2=Ph,-9:/O!2)
+ @4,*\^15,NH,!,//O,!,Ph,-2=Ph,-9:/O!2)
endfont
%***************************************************************************
beginfont("EN:Oxacillin","MW:401.4363")
MC(<45,?4,-3=?5,2:N,7:S,
3^45:/*H,1://O^15,5:/*COOH^-18,6:??,
- 4:*\^15,NH,!,//O,!,<-24,?5,{-2,-5}=dl,-2:N,-3:O,-4:/_,
- -1:\^-24,Ph)
+ @4,*\^15,NH,!,//O,!,<-24,?5,{-2,-5}=dl,-2:N,-3:O,-4:/_,
+ @-1,\^-24,Ph)
endfont
%***************************************************************************
beginfont("EN:Cloxacillin","MW:435.8813")
MC(<45,?4,-3=?5,2:N,7:S,
3^45:/*H,1://O^15,5:/*COOH^-18,6:??,
- 4:*\^15,NH,!,//O,!,<-24,?5,{-2,-5}=dl,-2:N,-3:O,-4:/_,
- -1:\^-24,Ph,-5:/Cl)
+ @4,*\^15,NH,!,//O,!,<-24,?5,{-2,-5}=dl,-2:N,-3:O,-4:/_,
+ @-1,\^-24,Ph,-5:/Cl)
endfont
%***************************************************************************
beginfont("EN:Dicloxacillin","MW:470.3264")
MC(<45,?4,-3=?5,2:N,7:S,
3^45:/*H,1://O^15,5:/*COOH^-18,6:??,
- 4:*\^15,NH,!,//O,!,<-24,?5,{-2,-5}=dl,-2:N,-3:O,-4:/_,
- -1:\^-24,Ph,{-1,-5}:/Cl)
+ @4,*\^15,NH,!,//O,!,<-24,?5,{-2,-5}=dl,-2:N,-3:O,-4:/_,
+ @-1,\^-24,Ph,{-1,-5}:/Cl)
endfont
%***************************************************************************
beginfont("EN:Cefalexin","MW:347.3889")
MC(<45,?4,-3=?6,-4=dl,2:N,8:S,
3^45:/*H,1://O^15,5:/*COOH,6:/_,
- 4:*\^15,NH,!,//O,!,*/NH2,!,Ph)
+ @4,*\^15,NH,!,//O,!,*/NH2,!,Ph)
endfont
%***************************************************************************
beginfont("EN:Cefalonium","MW:458.5107")
MC(<45,?4,-3=?6,-4=dl,2:N,8:S,
- 3^45:/*H,1://O^15,5:/*COO[-1],
- 4:*\^15,NH,!,//O,!2,?5,{-1,-3}=dl,-4:S,
- 6:\,!,|,Ph,1:N,1:&"+"^180,4:\,//O,!,NH2)
+ 3^45:/*H,1://O^15, at 5,\*,//O,!,O,"-"^40,
+ @4,*\^15,NH,!,//O,!2,?5,{-1,-3}=dl,-4:S,
+ @6,\,!,|,Ph,1:N,1:"+"^180, at 4,\,//O,!,NH2)
endfont
%***************************************************************************
beginfont("EN:Cefazorin","MW:454.51")
MC(<45,?4,-3=?6,-4=dl,2:N,8:S,
3^45:/*H,1://O^15,5:/*COOH,
- 4:*\^15,NH,!,//O,!2,?5,{-2,-4}=dl,{-1,-2,-3,-5}:N,
- 6:\,!,S,!,?5,{-3,-5}=dl,-1:S,-2:/_,{-3,-4}:N)
+ @4,*\^15,NH,!,//O,!2,?5,{-2,-4}=dl,{-1,-2,-3,-5}:N,
+ @6,\,!,S,!,?5,{-3,-5}=dl,-1:S,-2:/_,{-3,-4}:N)
endfont
%***************************************************************************
beginfont("EN:Cefquinome","MW:528.6")
MC(<45,?4,-3=?6,-4=dl,2:N,8:S,
- 3^45:/*H,1://O^15,5:/*COO[-1],
- 4:*\^15,NH,!,//O,!,//'(N,!,O,!),!,?5,{-2,-5}=dl,-3:S,-1:N,-2:/NH2,
- 6:\,!,Ph,-2=?6,-10:N,-10:&"+"^180)
+ 3^45:/*H,1://O^15, at 5,\*,//O,!,O,"-"^40,
+ @4,*\^15,NH,!,//O,!,//'(N,!,O,!),!,?5,{-2,-5}=dl,-3:S,-1:N,-2:/NH2,
+ @6,\,!,Ph,-2=?6,-10:N,-10:"+"^180)
endfont
%***************************************************************************
beginfont("EN:Ceftiofur","MW:523.5626")
MC(<45,?4,-3=?6,-4=dl,2:N,8:S,
3^45:/*H,1://O^15,5:/*COOH,
- 4:*\^15,NH,!,//O,!,//'(N,!,O,!),!,?5,{-2,-5}=dl,-3:S,-1:N,-2:/NH2,
- 6:\,!,S,!,//O,!,?5,{-1,-3}=dl,-4:O)
+ @4,*\^15,NH,!,//O,!,//'(N,!,O,!),!,?5,{-2,-5}=dl,-3:S,-1:N,-2:/NH2,
+ @6,\,!,S,!,//O,!,?5,{-1,-3}=dl,-4:O)
endfont
%***************************************************************************
beginfont("EN:Cefuroxime","MW:424.3852")
MC(<45,?4,-3=?6,-4=dl,2:N,8:S,
3^45:/*H,1://O^15,5:/*COOH,
- 4:*\^15,NH,!,//O,!,//'(N,!,O,!),!,?5,{-1,-3}=dl,-4:O,
- 6:\,!,O,!,//O,!,NH2)
+ @4,*\^15,NH,!,//O,!,//'(N,!,O,!),!,?5,{-1,-3}=dl,-4:O,
+ @6,\,!,O,!,//O,!,NH2)
endfont
%***************************************************************************
beginfont("EN:Apramycin","MW:539.58")
MC(<30,?6,-4=?6,{2,10}:O,
- 1:\*,O,60~zb,?6,
- 9:\*,O,-60~zb,?6,-5:O,
+ @1,\*,O,60~zb,?6,
+ @9,\*,O,-60~zb,?6,-5:O,
{7,13,-2}:*/OH,{14,-1}:/*OH,{15,17}:*/NH2,{6,-3}:/*NH2,8:*/NH!>vt,
-4:*/!OH,3:/*H^-60`.75,4:*/H^60`.75)
endfont
@@ -524,7 +527,7 @@
%***************************************************************************
beginfont("EN:Gentamycin","MW:477.596")
MC(<-30,?6,
- 1:\*,O,0~zb,?6,-5:O,5:\*,O,0~zb,?6,-5:O,
+ @1,\*,O,0~zb,?6,-5:O, at 5,\*,O,0~zb,?6,-5:O,
{2,4}:*/NH2,20:/*NH2,6:*/OH,
11:*/OH^-35,11:/*_^35,12:*/NH!,13:/*OH,17:/'(*/_,!NH!))
endfont
@@ -531,94 +534,94 @@
%***************************************************************************
beginfont("EN:Kanamycin","MW:484.499")
MC(<-30,?6,
- 1:\*,O,0~zb,?6,-5:O,
- 5:\,O,0,?6,-5:O,
+ @1,\*,O,0~zb,?6,-5:O,
+ @5,\,O,0,?6,-5:O,
{2,4,12}:*/NH2,{6,19}:*/OH,{11,13,18,20}:/*OH,10:*/!OH,17:*/!NH2)
endfont
%***************************************************************************
beginfont("EN:DihydroStreptmycin","MW:583.574")
MC(<54,?5,3:O,4:/*_,5:/!OH^-48,5:/*OH^35,
- 1:\*,O,-24~wb,?6,-5:O,
- 2:*\,O,24~zb,?6,
+ @1,\*,O,-24~wb,?6,-5:O,
+ @2,*\,O,24~zb,?6,
{10,15}:*/OH,{11,16,18}:/*OH,9:/*!OH,12:*/NH!,
- 17:*\^-18,NH,!,//NH,!,NH2,
- 19:*\,NH,!,//NH,!,NH2)
+ @17,*\^-18,NH,!,//NH,!,NH2,
+ @19,*\,NH,!,//NH,!,NH2)
endfont
%***************************************************************************
beginfont("EN:Fradiomycin","MW:614.644")
MC(<30,?6,3:O,2:/*!NH2,1:*/OH,6:/*OH,5:*/NH2,
- 4:*\,O,!~wb,?6,{-3,-5^15}:/*NH2,-2:*/OH^-15,
- -1:\*,O,-72~wb,?5,-4:O,-1:/*OH>vt,-3:*/!OH>vt,
- -2:\*^-24,O,-60~zb,?6,-5:O,-1:/*NH2,-2:*/OH,-3:/*OH,-4:/*!NH2>60)
+ @4,*\,O,!~wb,?6,{-3,-5^15}:/*NH2,-2:*/OH^-15,
+ @-1,\*,O,-72~wb,?5,-4:O,-1:/*OH>vt,-3:*/!OH>vt,
+ @-2,\*^-24,O,-60~zb,?6,-5:O,-1:/*NH2,-2:*/OH,-3:/*OH,-4:/*!NH2>60)
endfont
%***************************************************************************
beginfont("EN:Streptmycin","MW:581.574")
MC(<54,?5,3:O,4:/*_,5:/OH^35,
- 1:\*,O,-24~wb,?6,-5:O,
- 2:*\,O,24~zb,?6,
- 5:\^-48,!!,O,{10,15}:*/OH,{11,16,18}:/*OH,9:/*!OH,12:*/NH!,
- 17:*\^-18,NH,!,//NH,!,NH2,
- 19:*\,NH,!,//NH,!,NH2)
+ @1,\*,O,-24~wb,?6,-5:O,
+ @2,*\,O,24~zb,?6,
+ @5,\^-48,!!,O,{10,15}:*/OH,{11,16,18}:/*OH,9:/*!OH,12:*/NH!,
+ @17,*\^-18,NH,!,//NH,!,NH2,
+ @19,*\,NH,!,//NH,!,NH2)
endfont
%***************************************************************************
beginfont("EN:Neospiramycin","MW:698.9")
- MC(<-90,|=1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,1:#,=|,
+ MC(<-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##,
{12,14}=dl,2:O,1:/*_,5:/*OH,3://O,10:/*_,6:/*O!>vt,
- -6:\*,O,!~wb,?6`.7,-5:O,-3:/*N?!,-4:*/_,
- 7:\*,O,0~wb,?6`.7,-5:O,-2:*/N?!,-1:/*OH,-4:*/_,-3:/*OH,
- 8:\*,!,!!,O)
+ @-6,\*,O,!~wb,?6`.7,-5:O,-3:/*N?!,-4:*/_,
+ @7,\*,O,0~wb,?6`.7,-5:O,-2:*/N?!,-1:/*OH,-4:*/_,-3:/*OH,
+ @8,\*,!,!!,O)
endfont
%***************************************************************************
beginfont("EN:Emamectine","MW:886.133")
MC(<24,?6,6=?5,3=dl,9:O,2:*/OH,3:/_,6:/*OH^-60,
- 5:@,|=1.04,6,//O,-60,O,60~wb,60,-60,60~wf,60,-60,60,60,60,-60,60,=|,7:#,
- {-1,-3,-7}=dl,(-11,-10)=?6[4],-2:@,?6,-6=wf,-1=zb,-5=dl,
- {-1,-6}:O,-3:*/_,-2:\,*/_,!2,
- 17:/_,19:/*_,18:\,O,!,?6`.8,-1:O,-2:*/_,-4:*/O!,
- -3:\,O,60,?6`.8,-5:O,-4:*/_,-3:/*NH!,-2:*/O!)
+ @5,#1.04,6,//O,-60,O,60~wb,60,-60,60~wf,60,-60,60,60,60,-60,60,##,&7,
+ {-1,-3,-7}=dl,(-11,-10)=?6[4], at -2,?6,-6=wf,-1=zb,-5=dl,
+ {-1,-6}:O,-3:*/_, at -2,\,*/_,!2,
+ 17:/_,19:/*_, at 18,\,O,!,?6`.8,-1:O,-2:*/_,-4:*/O!,
+ @-3,\,O,60,?6`.8,-5:O,-4:*/_,-3:/*NH!,-2:*/O!)
endfont
%***************************************************************************
beginfont("EN:Spinosad","MW:731.968")
- MC(<30,|=1,<-120,60,60,-60,60,60,60,-60,60,60,60,-60,1:#,=|,
+ MC(<30,#1,<-120,60,60,-60,60,60,60,-60,60,60,60,-60,&1,##,
5=?5,-1=dl,{-2^60,-3^-35}:/*H,-3=?6,-4=dl,{-1^35}:*/H,{-2^-60}:/*H,-2=?5,
2:O,{3^25,7^-25}://O,1:/!,
- -2:\~zf,O,66,?6`.8,-1:O,-2:/_,{-3,-4,-5}:/O!,
+ @-2,\~zf,O,66,?6`.8,-1:O,-2:/_,{-3,-4,-5}:/O!,
8~wf:/Me,5^-65~wf:/H,
- 9:\~zf,O,!,|,?6`.8,2:O,3:/_,-3:/N?!)
+ @9,\~zf,O,!,|,?6`.8,2:O,3:/_,-3:/N?!)
endfont
%***************************************************************************
beginfont("EN:Spiramycin","MW:843.1")
- MC(<-90,|=1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,1:#,=|,
+ MC(<-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##,
{12,14}=dl,2:O,{1,10^-30}:/*_,5:/*OH,3://O,6:/*O!>vt,
- -6:\*^-30,O,!~wb,?6`.7,-5:O,-3:/*N?!,-4:*/_,
- 7:\*,O,0~wb,?6`.7,-5:O,-2:*/N?!,-1:/*OH,-4:*/_,
- -3:\*`1,O,60~wb`1.5,?6`.7,-5:O,{-2^35,-3}:*/OH,{-2^-35,-4}:/*_,
- 8:\*,!,!!,O)
+ @-6,\*^-30,O,!~wb,?6`.7,-5:O,-3:/*N?!,-4:*/_,
+ @7,\*,O,0~wb,?6`.7,-5:O,-2:*/N?!,-1:/*OH,-4:*/_,
+ @-3,\*`1,O,60~wb`1.5,?6`.7,-5:O,{-2^35,-3}:*/OH,{-2^-35,-4}:/*_,
+ @8,\*,!,!!,O)
endfont
%***************************************************************************
beginfont("EN:Natamycin","MW:665.733")
- MC(<-90,|=1,60,60,-60,60,-60,60,-60,60,-60,60,60,60,O,-60,
- 60,60,-60,60,-60,60,-60,60,60,-60,1:#,(12,13)=?6[4],=|,
+ MC(<-90,#1,60,60,-60,60,-60,60,-60,60,-60,60,60,60,O,-60,
+ 60,60,-60,60,-60,60,-60,60,60,-60,&1,(12,13)=?6[4],##,
{2,4,6,8,20}=dl,11=zb,23:O,-2:/*OH,-3:*/COOH,
18=?3,-1=wb,-2=wf,-1:O,22://O,24:*/_,{14^60,16}:*/OH,
- 10:*\,O,90,?6`.8,-3:*/OH,-5:/*OH,-4:/*NH2,-1:O,-2:/*_)
+ @10,*\,O,90,?6`.8,-3:*/OH,-5:/*OH,-4:/*NH2,-1:O,-2:/*_)
endfont
%***************************************************************************
beginfont("EN:Tylocin","MW:916.10")
- MC(<-90,|=1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,1:#,=|,
+ MC(<-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##,
{12,14}=dl,2:O,1:/*!,5:/*OH,3://O,10:/*_,6:/*_,-6://O,-3:/_,
- -1:*\,-60,O,0~wb,?6`.7,-5:O,-3:/*OH,-4:*/_,{-1,-2}:/*O!,
- 7:\*,O,0~wb,?6`.7,-5:O,-2:*/N?!,-1:/*OH,-4:*/_,
- -3:\*`1,O,60~wb`1.5,?6`.7,-5:O,{-2^35,-3}:*/OH,{-2^-35,-4}:/*_,
- 8:\*,!,!!,O)
+ @-1,*\,-60,O,0~wb,?6`.7,-5:O,-3:/*OH,-4:*/_,{-1,-2}:/*O!,
+ @7,\*,O,0~wb,?6`.7,-5:O,-2:*/N?!,-1:/*OH,-4:*/_,
+ @-3,\*`1,O,60~wb`1.5,?6`.7,-5:O,{-2^35,-3}:*/OH,{-2^-35,-4}:/*_,
+ @8,\*,!,!!,O)
endfont
%***************************************************************************
beginfont("EN:Tilmicosin","MW:869.133")
- MC(<-90,|=1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,1:#,=|,
+ MC(<-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##,
{12,14}=dl,2:O,1:/*!,5:/*OH,{3,11}://O,{6,10}:/*_,14:/_,
- -1:*\,-60,O,0~zb,?6`.7,-5:O,{-1,-2}:*/O!,-3:*/OH,-4:/*_,
- 7:\*,O,0,?6`.7,-5:O,-2:*/N?!,{-1,-3}:/*OH,-4:*/_,
- 8:\*,!2,?6`.7,-6:N,{-2,-4}:*/_)
+ @-1,*\,-60,O,0~zb,?6`.7,-5:O,{-1,-2}:*/O!,-3:*/OH,-4:/*_,
+ @7,\*,O,0,?6`.7,-5:O,-2:*/N?!,{-1,-3}:/*OH,-4:*/_,
+ @8,\*,!2,?6`.7,-6:N,{-2,-4}:*/_)
endfont
%***************************************************************************
beginfont("EN:Chlortetracyclin","MW:478.88")
@@ -639,22 +642,22 @@
%***************************************************************************
beginfont("EN:Doxycyclin","MW:444.43")
MC(<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?!, at 17,\,//O,!,NH2)
endfont
%***************************************************************************
beginfont("EN:Tiamulin","MW:493.74")
- MC(<-45.5,?8,-3=?5,8:@,|=.8,-210~zf,/_^60,45,56,=|,6:#~zb,
- {3^-45,5,8}:*/_,3:\*^30,!~dl,4:/*OH,11://O,7:*/H^60,
- 1:\^15,O,!,//O,!2,S,60,60,-60,N!2,60,-60)
+ MC(<-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!2,60,-60)
endfont
%***************************************************************************
beginfont("EN:Rifampicin","MW:822.94")
MC(<30,Ph,6:/_^30,5:/OH,|,-6=?5,1:O,3://O,2:/*_^60,
|,-8=?6,{2,4}=dl,{1,4}:/OH,
- |=1,-2:\,NH,60,//O,-60,/_,60~dl,60,60~dl,-60,
+ #1, at -2,\,NH,60,//O,-60,/_,60~dl,60,60~dl,-60,
*/_,60,/*OH,-60,/*_,60,/*OH,60,*/_^30,-60,
- 60,/*_^30,-53,66,-53~dl,66`1.2,O,=|,$8:#,
- -4:/*O!,-6:@,-30,O,!,//O,!,$11:\,!!,N,!,|,?6,1:N,4:N!)
+ 60,/*_^30,-53,66,-53~dl,66`1.2,O,##,&($8),
+ -4:/*O!, at -6,-30,O,!,//O,!, at .$11,\,!!,N,!,|,?6,1:N,4:N!)
endfont
%***************************************************************************
beginfont("EN:Trenbolone","MW:270.37")
@@ -663,18 +666,18 @@
endfont
%***************************************************************************
beginfont("EN:Luciferin","MW:280.33")
- MC(<30,Ph,3=?5,8:\,?5,{9,16}=dl,{9,14}:N,{7,11}:S,1:/OH,-2:*/COOH)
+ MC(<30,Ph,3=?5, at 8,\,?5,{9,16}=dl,{9,14}:N,{7,11}:S,1:/OH,-2:*/COOH)
endfont
%***************************************************************************
beginfont("EN:Chlorophyll a","MW:893.509")
-MC(<-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,
+MC(<-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}:/_)
+ @2,*\^-6,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_)
endfont
%**************************************************************************
beginfont("EN:Quercetin","MW:302.24")
- MC(<30,Ph,3=?6,9:\,Ph,9=dl,10:O,7://O,{2,6,8,13,14}:/OH)
+ MC(<30,Ph,3=?6, at 9,\,Ph,9=dl,10:O,7://O,{2,6,8,13,14}:/OH)
endfont
%***************************************************************************
beginfont("EN:Limonin","MW:470.518")
@@ -681,17 +684,17 @@
MC(<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)
+ @14,\*,|,?5,{1,4}=dl,3:O)
endfont
%**************************************************************************
beginfont("EN:Cromolyn","MW:468.37")
MC(<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)
+ @.$2,\,O,!2,/OH,!2,O,60,Ph,|,-5=?6,3=dl,4:O,1://O,3:/COOH)
endfont
%**************************************************************************
beginfont("EN:Emetine","MW:480.649")
MC(<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!)
+ @-3,\,!~zb,<-60,|,?6,5=dl,2:NH,-6^-60:*/H,|,-2=?6,{2,4}=dl,{-2,-3}:/O!)
endfont
%**************************************************************************
beginfont("EN:Acronycine","MW:321.376")
@@ -699,66 +702,66 @@
endfont
%**************************************************************************
beginfont("EN:Piperine","MW:285.343")
- MC(<30,Ph,|,-1=?5,{1,3}:O,$4:\,!!,!,!!,!,//O,!,|,?6,1:N)
+ MC(<30,Ph,|,-1=?5,{1,3}:O, at .$4,\,!!,!,!!,!,//O,!,|,?6,1:N)
endfont
%***************************************************************************
beginfont("EN:Febrifugine","MW:301.346")
- MC(<30,Ph,|,-4=?6,2=dl,{1,3}:N,4://O,$9:\,!,//O,!,!~zf,|,?6,2:NH,-1:*/OH)
+ MC(<30,Ph,|,-4=?6,2=dl,{1,3}:N,4://O, at .$9,\,!,//O,!,!~zf,|,?6,2:NH,-1:*/OH)
endfont
%***************************************************************************
beginfont("EN:Mitomycine C","MW:334.332")
MC(<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)
+ 8:/*O!^35, at .$9,\,!,O,60,//O,!,NH2)
endfont
%***************************************************************************
beginfont("EN:Podophyllotoxin","MW:414.41");
MC(<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)
+ @10,\*,Ph,{-2,-3,-4}:/O!,13:/*OH,{11~wf^-60,12~zf^60}:/H)
endfont;
%***************************************************************************
beginfont("EN:Warfarin","MW:308.333");
- MC(<30,Ph,3=?6,8=dl,10:O,7:/OH,9://O,8:\,/Ph`1,60,!,//O,!)
+ MC(<30,Ph,3=?6,8=dl,10:O,7:/OH,9://O, at 8,\,/Ph`1,60,!,//O,!)
endfont;
%***************************************************************************
beginfont("EN:Genistein","MW:270.24");
- MC(<30,Ph,3=?6,9=dl,10:O,{2,6}:/OH,7://O,8:\,Ph,-3:/OH)
+ MC(<30,Ph,3=?6,9=dl,10:O,{2,6}:/OH,7://O, at 8,\,Ph,-3:/OH)
endfont;
%***************************************************************************
beginfont("EN:Baicalein","MW:270.24");
- MC(<30,Ph,3=?6,9=dl,10:O,{1,2,6}:/OH,7://O,8:\,Ph)
+ MC(<30,Ph,3=?6,9=dl,10:O,{1,2,6}:/OH,7://O, at 8,\,Ph)
endfont;
%***************************************************************************
beginfont("EN:Reserpine","MW:608.688");
MC(<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)
+ @20,*\,O,!,//O,!,Ph,{-2,-3,-4}:/O!,{1,19~zf>rl}:/O!,18:*/COO!>lr)
endfont;
%***************************************************************************
beginfont("EN:Rotenone","MW:394.423");
MC(<-60,?5,{-3,-2,-3,-4}=?6,{7,9,-2,-4}=dl,{3,17}=dr,
- {2,13,16}:O,10://O,{11^-60,12^60}:*/H,{-2,-3}:/O!,1:*\,/_,!!)
+ {2,13,16}:O,10://O,{11^-60,12^60}:*/H,{-2,-3}:/O!, at 1,*\,/_,!!)
endfont;
%***************************************************************************
beginfont("EN:Pyrethrin I","MW:328.452");
- MC(<30,?3,{3^35~wf,3^-35~zf}:/_,1:*\,!!,?!,
- 2:\*,//O,!,O,-36~zb,|,?5,-2=dl,-1:/_,-3://O,-2:\,!4,{-1,-3}=dl)
+ MC(<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)
endfont;
%***********************************************************************
beginfont("EN:Oseltamivir","MW:312.40")
- MC(<30,?6,3=dl,6:*/NH2,1:\*,NH,!,//O,!,2:*\,O,!,/!,!2,4:\,//O,!,O,!2)
+ MC(<30,?6,3=dl,6:*/NH2, at 1,\*,NH,!,//O,!, at 2,*\,O,!,/!,!2, at 4,\,//O,!,O,!2)
endfont
%**************************************************************************
beginfont("EN:Paclitaxel","MW:853.918")
- MC(?6,5=dl,3:@,|=1,36,45,45,45,45,=|,5:#,-4=?6,-4=?4,-1=wb,-3=wf,-1:O,
+ MC(?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)
+ @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)
endfont
%**************************************************************************
beginfont("EN:Mevastatin","MW:390.52")
MC(<30,?6,2=dl,4:*/H^60,-4=?6,-4=dl,9:*/_,
- 10:*\,!,60~wb,?6,6:O,-2://O,-4:/*OH,5:\*,O,60,//O,!,*/_,!2)
+ @10,*\,!,60~wb,?6,6:O,-2://O,-4:/*OH, at 5,\*,O,60,//O,!,*/_,!2)
endfont
%***************************************************************************
beginfont("EN:Sesamine","MW:354.35")
@@ -767,18 +770,18 @@
%**************************************************************************
beginfont("EN:Morphine","MW:285.343")
MC(<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:#,
+ @7,60~wf`0.75,70~si_`1.3,45,N!,&9~wb,
15=dl,6:/OH,8^180:*/H,12:/*OH)
endfont
%***************************************************************************
beginfont("EN:Quinine","MW:324.424")
MC(<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:#)
+ @10,\,*/OH,/H~zf^-60,!,|,?6,2:N,1:*/H^60, at 4,*\,!!, at 2,165~zf,60,&5~zb)
endfont
%***************************************************************************
beginfont("EN:Atoropin","MW:289.375")
MC(<30,O,!,//O,!,!,Ph,
- $1:\~zb^-60,|,?7`1.1,6:*\^190`1.25,N!,3~wb:#,$3:/!OH~wv)
+ @.$1,\~zb^-60,|,?7`1.1, at 6,*\^190`1.25,N!,&3~wb,$3:/!OH~wv)
endfont
%***************************************************************************
beginfont("EN:Colchicine","MW:399.443")
@@ -791,7 +794,7 @@
endfont
%***************************************************************************
beginfont("EN:Ibotenic acid","MW:158.113")
- MC(<18,?5,4=dl,3:O,2:NH,1://O,4:@,-24,/NH2,!,COOH)
+ MC(<18,?5,4=dl,3:O,2:NH,1://O, at 4,-24,/NH2,!,COOH)
endfont
%***************************************************************************
beginfont("EN:illudin S","MW:264.3")
@@ -800,18 +803,18 @@
endfont
%***************************************************************************
beginfont("EN:Muscarine","MW:174.26")
- MC(<18,?5,2:O,1:*/_,5:/*OH,3:*\,48,N,??,!,-1:&"+"^180)
+ MC(<18,?5,2:O,1:*/_,5:/*OH, at 3,*\,48,N,??,"+"^180,!)
endfont
%***************************************************************************
beginfont("EN:Psilocybin","MW:284.248")
- MC(<30,Ph,3=?5,8=dl,9:NH,2:\,O,-60,P,|||,-1://O^-90,-1:/OH,-1:/OH^90,
- 7:\,!,-60,N?!)
+ MC(<30,Ph,3=?5,8=dl,9:NH, at 2,\,O,-60,P,//O^-45,/OH^45,90,OH,
+ @7,\,!,-60,N?!)
endfont
%***************************************************************************
beginfont("EN:Tetrodotoxine","MW:319.27")
- MC(|=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,
+ MC(#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)
endfont
%***************************************************************************
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
===================================================================
(Binary files differ)
Modified: trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
===================================================================
--- trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf 2021-02-11 22:54:15 UTC (rev 57713)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf 2021-02-11 22:54:29 UTC (rev 57714)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2021.01.31
+% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2021.02.11
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %% it must be version 4.56 or later
+input mcf2graph.mf; %% it must be version 4.57
message "mcf_man_soc 2021.01.31"; message "";
%------------------------------------------------------------------------
sw_mframe:=0;
@@ -12,7 +12,7 @@
%***********************************************************************
fsize:=(40mm,25mm);
blength:=6mm;
-%***************************************************************************
+%***********************************************************************
beginfont("EN:Glycine")
MC(<30,NH2,!2,COOH)
endfont
@@ -58,7 +58,7 @@
endfont
%***********************************************************************
beginfont("EN:L-Triptophan")
- MC(<30,NH2,!~wb,!,COOH,2:\,!,<24,|,?5,-4=Ph,2=dr,5=dl,4:NH)
+ MC(<30,NH2,!~wb,!,COOH, at 2,\,!,<24,|,?5,-4=Ph,2=dr,5=dl,4:NH)
endfont
%***********************************************************************
beginfont("EN:L-Prorine")
@@ -66,7 +66,7 @@
endfont
%***********************************************************************
beginfont("EN:L-Glutamine")
- MC(<30,NH2,!~wb,!,COOH,2:\`1,!`1,!,//O,!,NH2)
+ MC(<30,NH2,!~wb,!,COOH, at 2,\`1,!`1,!,//O,!,NH2)
endfont
%***********************************************************************
beginfont("EN:L-Asparagine")
@@ -86,15 +86,15 @@
endfont
%***********************************************************************
beginfont("EN:L-Arginine")
- MC(<30,NH2,!~wb,!,COOH,2:\`1,!`1,!2,NH,!,//NH,!,NH2)
+ MC(<30,NH2,!~wb,!,COOH, at 2,\`1,!`1,!2,NH,!,//NH,!,NH2)
endfont
%***********************************************************************
beginfont("EN:L-Hystidine")
- MC(<30,NH2,!~wb,!,COOH,2:\,!,|,?5,{1,3}=dl,3:N,5:NH)
+ MC(<30,NH2,!~wb,!,COOH, at 2,\,!,|,?5,{1,3}=dl,3:N,5:NH)
endfont
%***********************************************************************
beginfont("EN:L-DOPA")
- MC(<30,NH2,!~wb,!,COOH,2:\,!,Ph,{-3,-4}:/OH)
+ MC(<30,NH2,!~wb,!,COOH, at 2,\,!,Ph,{-3,-4}:/OH)
endfont
%***********************************************************************
beginfont("EN:Ornithine")
@@ -183,7 +183,7 @@
sw_numberA:=1;
ratio_chain_ring:=1;
%----------------------------------------------------------------------
- MC(<-30,!6,3:@,0,!,5:@,-30)
+ MC(<-30,!6, at 3,0,!, at 5,-30)
endfont
%***********************************************************************
beginfont("EN:Jump and Branch")
@@ -193,7 +193,7 @@
sw_trimming:=1;
ratio_chain_ring:=1;
%----------------------------------------------------------------------
- MC(<-30,!6,3:\,!)
+ MC(<-30,!6, at 3,\,!)
endfont
%***********************************************************************
beginfont("EN:branch1")
@@ -204,7 +204,7 @@
numberA_end:=10;
ratio_chain_ring:=1;
%----------------------------------------------------------------------
- MC(<30,!10,2:\,!,4:*\,!,6:\*,!,8:\\,!,10:*\*,!)
+ MC(<30,!10, at 2,\,!, at 4,*\,!, at 6,\*,!, at 8,\\,!, at 10,*\*,!)
endfont
%***********************************************************************
beginfont("EN:branch2")
@@ -215,7 +215,7 @@
numberA_end:=7;
ratio_chain_ring:=1;
%----------------------------------------------------------------------
- MC(<30,!6,2:\~dr,!,4:\`1.5,-90,6:@,15,-60)
+ MC(<30,!6, at 2,\~dr,!, at 4,\`1.5,-90, at 6,15,-60)
endfont
%***********************************************************************
beginfont("EN:Connect atom")
@@ -225,7 +225,7 @@
sw_numberA:=1;
ratio_chain_ring:=1;
%----------------------------------------------------------------------
- MC(<-30,!6,3:\,!3,6:#~bd,9@#4~bz)
+ MC(<-30,!6, at 3,\,!3,&6~bd, at 9,&4~bz)
endfont
%***********************************************************************
beginfont("EN:ring")
@@ -246,7 +246,7 @@
numberB_end:=5;
defaultscale:=0.5;
labeloffset:=2bp;
- MC(``1,0,0,<90,0,<-90,0,0,{1,2,3,4,5}=vf,
+ MC(#1,0,0,<90,0,<-90,0,0,{1,2,3,4,5}=vf,
{3,4^180}:/_~dt)
add(
drawarrow B6/*.7{B6left}..{B3left}B3/*.7; label.urt("90",B6/*.7);
@@ -309,15 +309,15 @@
endfont
%***********************************************************************
beginfont("EN:change bond length1")
- fsize:=(60mm,12mm);
+ fsize:=(75mm,10mm);
sw_numberB:=1;
- MC(<-30,!2,!2`1.2,!2)
+ MC(<-30,!2,!4`1.2,!2)
endfont
%***********************************************************************
beginfont("EN:change bond length2")
- fsize:=(60mm,12mm);
+ fsize:=(75mm,10mm);
sw_numberB:=1;
- MC(<-30,!2,``1.2,!4)
+ MC(<-30,!2,#1.2,!4,##,!2)
endfont
%***********************************************************************
beginfont("EN:change ring length")
@@ -325,7 +325,7 @@
fmargin:=(2mm,2mm);
sw_trimming:=1;
sw_numberB:=1;
- MC(?6,4:\,?6`1.2)
+ MC(?6, at 4,\,?6`1.2)
endfont
%***********************************************************************
beginfont("EN:Insert atom")
@@ -343,40 +343,40 @@
%***********************************************************************
beginfont("EN:change atom brock address 1")
fsize:=(70mm,15mm);
- MCat(0,.5)(?6,4:\,|,?6,2:O)
+ MCat(0,.5)(?6, at 4,\,|,?6,2:O)
sw_numberA:=1;
msize:=(1,.88);
- MCat(1,.5)(?6,4:\,?6)
+ MCat(1,.5)(?6, at 4,\,?6)
endfont
%***********************************************************************
beginfont("EN:change atom brock address 2")
fsize:=(70mm,15mm);
- MCat(0,.5)(?6,4:\,|,?6,||,2:N)
+ MCat(0,.5)(?6, at 4,\,|,?6,||,2:N)
sw_numberA:=1;
msize:=(1,.88);
- MCat(1,.5)(?6,4:\,?6)
+ MCat(1,.5)(?6, at 4,\,?6)
endfont
%***********************************************************************
beginfont("EN:change atom absolute address")
fsize:=(70mm,15mm);
- MCat(0,.5)(?6,4:\,?6,$2:N)
+ MCat(0,.5)(?6, at 4,\,?6,$2:N)
sw_numberA:=1;
msize:=(1,.88);
- MCat(1,.5)(?6,4:\,?6)
+ MCat(1,.5)(?6, at 4,\,?6)
endfont
%***********************************************************************
beginfont("EN:change atom relative adress")
fsize:=(70mm,15mm);
- MCat(0,.5)(?6,4:\,?6,-2:N)
+ MCat(0,.5)(?6, at 4,\,?6,-2:N)
sw_numberA:=3;
msize:=(1,.88);
- MCat(1,.5)(?6,4:\,?6)
+ MCat(1,.5)(?6, at 4,\,?6)
endfont
%***********************************************************************
beginfont("EN:Charged atom")
sw_trimming:=1;
- fsize:=(60mm,15mm);
- MC(<-30,!2,N[1],!2,O[-1],!2,&"-",!2,N,&"+"^180,!)
+ fsize:=(60mm,12mm);
+ MC(<-30,!2,N,??,"+",!2,S,"-"^180,!6,7:N,7:??,9:S,7:"+",9:"-"^180)
endfont
%***********************************************************************
beginfont("EN:fused ring")
@@ -392,7 +392,7 @@
fmargin:=(2mm,2mm);
sw_trimming:=1;
sw_numberB:=1;
- MC(?6,4:\,?6`1.2,5=?6,11=?6,
+ MC(?6, at 4,\,?6`1.2,5=?6,11=?6,
{14,15,16,17,18,19,20,21,22,23}=bd,{5,11}=dt)
endfont
%-----------------------------------------------------------------------
@@ -443,7 +443,7 @@
sw_numberA:=1;
numberA_end:=7;
ratio_chain_ring:=1;
- MC(<30,!6,4:@,?5)
+ MC(<30,!6, at 4,?5)
endfont
%***********************************************************************
beginfont("EN:group 1")
@@ -461,7 +461,7 @@
beginfont("EN:group 3")
fsize:=(60mm,18mm);
sw_trimming:=1;
- MC(<-30,``1,!2,/_`2^30,!2,/!2>lr,!2,/!2>rl,!)
+ MC(<-30,#1,!2,/_`2^30,!2,/!2>lr,!2,/!2>rl,!)
endfont
%***********************************************************************
beginfont("EN:group 3")
@@ -532,13 +532,6 @@
MC(<30,!9`1,?!,!,??,!,2:??,4:/?!,6:/??!,8:/N?!)
endfont
%***********************************************************************
-beginfont("EN:Make brock")
- fsize:=(60mm,10mm);
-% sw_trimming:=1;
- sw_numberB:=1;
- MC(<-30,!2,|=1.2,!4,=|,!2)
-endfont
-%***********************************************************************
beginfont("EN:User definition")
fsize:=(60mm,15mm);
sw_trimming:=1;
@@ -1107,7 +1100,7 @@
beginfont("EN:Luciferin","MW:280.33")
fsize:=(60mm,20mm);
MC(
- <30,Ph,3=?5,8:\,?5,{9,16}=dl,
+ <30,Ph,3=?5, at 8,\,?5,{9,16}=dl,
{9,14}:N,{7,11}:S,1:/OH,-2:*/COOH
)
endfont
@@ -1116,19 +1109,19 @@
fsize:=(60mm,25mm);
MC(
<30,Ph,{1,2,6}:/O!,-4=?7,-5=?7,{-1,-4,-6}=dl,-2://O,-3:/O!,
- 9:\,NH,!,//O,!
+ @9,\,NH,!,//O,!
)
endfont
%***************************************************************************
beginfont("EN:Paclitaxel","MW:853.91")
MC(
- ?6,5=dl,3:@,|=1,36,45,45,45,45,=|,
- $5:#,-4=?6,-4=?4,-1=wb,-3=wf,-1:O,||,
+ ?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:*\,O,-60,//O,60,
- 12:\*^-15,O,60,//O,-60
+ @1,\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph,
+ @7,\*,O,-45,//O,60,Ph, at 11,*\,O,-60,//O,60,
+ @12,\*^-15,O,60,//O,-60
)
endfont
%***************************************************************************
@@ -1144,9 +1137,9 @@
beginfont("EN:Gibberellin A3","MW:346.37");
fsize:=(60mm,20mm);
MC(
- <18,?5,3=?7,5=?6[12],8:@,160`1.3,3:#,
+ <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:#,
+ @5,40~zf`1,O,50,//O^180,&14~zb,
2:/COOH,7://_,13:*/OH,8:/*OH,
14:*/_,{1,4}:*/H^60
)
@@ -1156,9 +1149,9 @@
fsize:=(60mm,25mm);
MC(
<30,Ph,3=Ph,7:N,6:/O!,
- 10:\,*/OH,/H~zf^-60,!,
+ @10,\,*/OH,/H~zf^-60,!,
|,?6,2:N,1:*/H^60,4:*/!!,
- 2:@,165~zf,60,5~zb:#
+ @2,165~zf,60,&5~zb
)
endfont
%***************************************************************************
@@ -1189,7 +1182,7 @@
fsize:=(60mm,90mm);
MCat(0.5,1)(<45,?4,-3=?5,2:N,7:S,
{3^45,4^-45}:/*H,1://O^15,5:/*COOH^-18,6:??,
- 4:*\^75,NH,!,//O,!,/*NH2,!,Ph)
+ @4,*\^75,NH,!,//O,!,/*NH2,!,Ph)
endfont
%***************************************************************************
beginfont("EN:Cholesterol","CAS:57-88-5","FM:C27H46O","MW:386.65")
@@ -1198,7 +1191,7 @@
<30,?6,{-4,-2}=?6,-4=?5,7=dl,
1:*/OH,{4,12}:*/_^60,9:*/H^60,
10:/*H^180,11:/*H^-60,17:/*H^-54,
- -1:@,18,/*_,-60,!3,?!
+ @-1,18,/*_,-60,!3,?!
)
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 2021-02-11 22:54:15 UTC (rev 57713)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex 2021-02-11 22:54:29 UTC (rev 57714)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format manual by Akira Yamaji 2021.01.31
+% Molecular Coding Format manual by Akira Yamaji 2021.02.11
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
\usepackage[pdftex]{graphicx}
@@ -124,10 +124,10 @@
\subsubsection{Jump to atom}
\index{"@}%
\begin{verbatim}
- n:@ : Jump to An
+ @n : Jump to An
** An: atom number(-999<=n<=4095)
- <-30,!6,3:@,0,!,5:@,-30
+ <-30,!6, at 3,0,!, at 5,-30
\end{verbatim}
\MCFgraph
%------------------------------------
@@ -134,9 +134,9 @@
\subsubsection{Branch bond}
\index{\textbackslash}%
\begin{verbatim}
- 3:\ : 3:@,0
+ \ : 0
- <-30,!6,3:\,!
+ <-30,!6, at 3,\,!
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
@@ -146,14 +146,14 @@
\index{\textbackslash\textbackslash}%
\index{*\textbackslash*}%
\begin{verbatim}
- 2:\ : 2:@,0
- 4:*\ : 4:@,0~wf
- 6:\* : 6:@,0~zf
- 8:\\ : 8:@,0~dm
- 10:*\* : 10:@,0~wv
+ \ : 0
+ *\ : 0~wf
+ \* : 0~zf
+ \\ : 0~dm
+ *\* : 0~wv
<30,!8,
- 2:\,!,4:*\,!,6:\*,!,8:\\,!,10:*\*,!
+ @2,\,!, at 4,*\,!, at 6,\*,!, at 8,\\,!, at 10,*\*,!
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
@@ -162,20 +162,18 @@
\index{`}%
\begin{verbatim}
<30,!6,
- 2:\~dr,!, : 2:@,0~dr,!
- 4:\`1.5,-90, : 4:@,0`1.5,-90
- 6:\^15,-60 : 6:@,0^15,-60
+ \~dr,!, : 0~dr,!
+ \`1.5,-90 : 0`1.5,-90
+ \^15,-60 : 0^15,-60
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
\subsubsection{Connect atom}
-\index{\#}%
-\index{"@\#}%
+\index{\&}%
\begin{verbatim}
- n:# : Connect to An
- n1@#n2 : n1:@,n2:#
+ &n : Connect to An
- <-30,!6,3:\,!3,6:#~bd,9@#4~bz
+ <-30,!6, at 3,\,!3,&6~bd, at 9,&4~bz
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
@@ -183,7 +181,7 @@
\index{?}%
\begin{verbatim}
?n : n membered ring(3<=n<=20)
- ?6 : <-120,60,60,60,60,60,1:#
+ ?6 : <-120,60,60,60,60,60,&1
?6
\end{verbatim}
\MCFgraph
@@ -318,17 +316,17 @@
\begin{verbatim}
(!,!n)`length : change length of !,!n
- <-30,!2,!2`1.2,!2
-
- ** !2`1.2 : !`1.2,!`1.2
+ <-30,!2,!4`1.2,!2
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
-\index{``}%
+\index{\#}%
+\index{\#\#}%
\begin{verbatim}
-``length : change all bond length after
+ #n : bond length=n
+ ## : reset bond length
- <-30,!2,``1.2,!4
+ <-30,!2,#1.2,!4,##,!2
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
@@ -336,7 +334,7 @@
\begin{verbatim}
?n`length : change ring length
- ?6,4:\,?6`1.2
+ ?6, at 4,\,?6`1.2
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
@@ -364,7 +362,7 @@
\begin{verbatim}
| : divide brock
- ?6,4:\,|,?6,2:O
+ ?6, at 4,\,|,?6,2:O
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
@@ -373,7 +371,7 @@
\begin{verbatim}
|| : reset brock adress
- ?6,4:\,|,?6,||,2:N
+ ?6, at 4,\,|,?6,||,2:N
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
@@ -380,28 +378,26 @@
\subsubsection{Absolute address}
\index{\$}% $
\begin{verbatim}
- $2:N : change A$2 C to N
- ** $n : (1<=n<=3095)
+ $2:N : change A$2 C to N **1<=n<=3095
- ?6,4:\,|,?6,$2:N
+ ?6, at 4,\,|,?6,$2:N
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
\subsubsection{Relative address}
\begin{verbatim}
- -2:N : change A(-2) C to N
- ** -n : (1<=n<=999)
+ -2:N : change A(-2) C to N **-999<=n<=-1
- ?6,4:\,?6,-2:N
+ ?6, at 4,\,?6,-2:N
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
\subsubsection{Charged atom}
\begin{verbatim}
- N[1]:N+ / O[-1]:O- / A,&"c":A+c
+ "+" : positive / "-" : negative
- <-30,!2,N[1],!2,O[-1],
- !2,&"-",!2,N,&"+"^180,!
+<-30,!2,N,??,"+",!2,S,"-"^180,
+!6,7:N,7:??,9:S,7:"+",9:"-"^180
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
@@ -419,7 +415,7 @@
** fused ring size depend on
attached bond length
- ?6,4:\,?6`1.2,5=?6,11=?6
+ ?6, at 4,\,?6`1.2,5=?6,11=?6
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
@@ -482,11 +478,11 @@
%-----------------------------------------------------------------------------
\subsubsection{Spiro ring}
\begin{verbatim}
- 4:@,?5 : add ?5 at A4
+ @4,?5 : add ?5 at A4
- <30,!6,4:@,?5
+ <30,!6, at 4,?5
- An:@ : jump to An
+ @An : jump to An
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
@@ -648,17 +644,6 @@
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
-\subsubsection{Make block}
-\index{\textbar=}% |=
-\index{=\textbar}% =|
-\begin{verbatim}
- |= : start brock / bond length=n
- =| : end brock
-
- <-30,!2,|=1.2,!4,=|,!2
-\end{verbatim}
-\MCFgraph
-%-----------------------------------------------------------------------------
\subsubsection{Parts definition}
\begin{verbatim}
'(..) : user defined parts
@@ -1399,7 +1384,7 @@
beginfont("EN:Luciferin","MW:280.33")
fsize:=(60mm,20mm);
MC(
- <30,Ph,3=?5,8:\,?5,{9,16}=dl,
+ <30,Ph,3=?5, at 8,\,?5,{9,16}=dl,
{9,14}:N,{7,11}:S,1:/OH,-2:*/COOH
)
endfont
@@ -1414,7 +1399,7 @@
<30,Ph,{1,2,6}:/O!,-4=?7,
-5=?7,{-1,-4,-6}=dl,
-2://O,-3:/O!,
- 9:\,NH,!,//O,!
+ @9,\,NH,!,//O,!
)
endfont
\end{verbatim}
@@ -1424,14 +1409,14 @@
\begin{verbatim}
beginfont("EN:Paclitaxel","MW:853.91")
MC(
- ?6,5=dl,3:@,|=1,36,45,45,45,45,=|,
- $5:#,-4=?6,-4=?4,-1=wb,-3=wf,-1:O,||,
+ ?6,5=dl, at 3,#1,36,45,45,45,45,##,
+ &.$5,-4=?6,-4=?4,-1=wb,-3=wf,-1:O,||,
{4^35,4^-35,6}:/_,{3^-60,15}:*/OH,
8:/*H^-60,9:*/_^60,10://O,
- 1:\,O,!,//O,!,*/OH,!,/Ph,
+ @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
+ @7,\*,O,-45,//O,60,Ph,
+ @11,*/OCO!>rl,12:/*OCO!^-15>lr
)
endfont
\end{verbatim}
@@ -1455,9 +1440,9 @@
beginfont("EN:Gibberellin","MW:346.37");
fsize:=(60mm,20mm);
MC(
- <18,?5,3=?7,5=?6[12],8:@,160`1.3,3:#,
+ <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:#,
+ @5,40~zf`1,O,50,//O^180,&14~zb,
2:/COOH,7://_,13:*/OH,8:/*OH,
14:*/_,{1,4}:*/H^60
)
@@ -1471,9 +1456,9 @@
fsize:=(60mm,25mm);
MC(
<30,Ph,3=Ph,7:N,6:/O!,
- 10:\,*/OH,/H~zf^-60,!,
+ @10,\,*/OH,/H~zf^-60,!,
|,?6,2:N,1:*/H^60,4:*/!!,
- 2:@,165~zf,60,5~zb:#
+ @2,165~zf,60,&5~zb
)
endfont
\end{verbatim}
@@ -1504,7 +1489,7 @@
beginfont("N:1","EN:Ampicillin") > begin font(information)
MC(<45,?4,2:N,2=?5,-1:S, > begin MCF (1)
{3^45,4^-45}:/*H,1://O^15,5:/*COOH^-18,6:??, >
- 4:@,75,NH,!,//O,!,/*NH,!,Ph) > end MCF
+ @4,75,NH,!,//O,!,/*NH,!,Ph) > end MCF
endfont > end font
%------------------------------------------------------------------------
beginfont("N:2","EN:Cholesterol") > begin font(information)
@@ -1511,7 +1496,7 @@
MC(<30,?6,{-4,-2}=?6,-4=?5,7=dl, > begin MCF (2)
1:*/OH,{4,12}:*/_^60,9:*/H^60, >
10:/*H^180,{11,-1}:/*H^-60, >
- -1:@,17,/*_,!4,?!) > end MCF
+ @-1,17,/*_,!4,?!) > end MCF
endfont > end font
%------------------------------------------------------------------------
beginfont("N:3","EN:Limonin") > begin font(information)
@@ -1520,12 +1505,12 @@
{13,15,17,20}:O,{3,12,21}://O, >
{4~wf^60,8~zf^60,18^35,18^-35}:/_, >
{1^60,5^180,16^60}:/*H, >
- 14:\*,|,?5,{1,4}=dl,3:O) > end MCF
+ @14,\*,|,?5,{1,4}=dl,3:O) > end MCF
endfont > end font
%------------------------------------------------------------------------
beginfont("N:4","EN:beta-carotene) > begin font(information)
MC(<30,?6,3=dl,{3,5^35,5^-35}:/_, > begin MCF (4)
- 4:\,|,!18,{1,3,5,7,9,11,13,15,17}=dr, >
+ @4,\,|,!18,{1,3,5,7,9,11,13,15,17}=dr, >
{3,7,12,16}:/_, >
|,?6,6=dl,2:??,6:/_) > end MCF
endfont > end font
@@ -1756,7 +1741,7 @@
{13,15,17,20}:O,{3,12,21}://O,
{4~wf^60,8~zf^60,18^35,18^-35}:/_,
{1^60,5^180,16^60}:/*H,
- 14:\*,|,?5,{1,4}=dl,3:O
+ @14,\*,|,?5,{1,4}=dl,3:O
)
endfont
\end{mplibcode}\\
@@ -1766,7 +1751,7 @@
beginfont("NO:2","EN:beta-carotene","MW:536.87")
MC(<30,
?6,3=dl,{3,5^35,5^-35}:/_,
- 4:\,|,!18,{1,3,5,7,9,11,13,15,17}=dr,
+ @4,\,|,!18,{1,3,5,7,9,11,13,15,17}=dr,
{3,7,12,16}:/_,
|,?6,6=dl,{6,2^35,2^-35}:/_
)
@@ -1777,8 +1762,8 @@
fsize:=(50mm,50mm);
beginfont("NO:3","EN:Gibberellin A3","MW:346.37");
MC(<18,?5,3=?7,5=?6[12],
- 8:@,160`1.3,3:#,13=dl,6=wf,8=wb,
- 5:@,40~zf`1,O,60,//O^180,14~zb:#,
+ @8,160`1.3,&3,13=dl,6=wf,8=wb,
+ @5,40~zf`1,O,60,//O^180,&14~zb,
2:/COOH,7://_,13:*/OH,8:/*OH,
14:*/_,{1^60,4^60}:*/H
)
@@ -1816,15 +1801,15 @@
%--------------------------------------------------------------------
\begin{document}
\unitlength=1mm%
-\INFO{F:mcf_man_soc,C:140,NO:1,mw:349.40462,fm:C16H19N3O4S,EN:Ampicillin}%
-\INFO{F:mcf_man_soc,C:141,NO:2,mw:386.6532,fm:C27H46O,EN:Cholesterol}%
+\INFO{F:mcf_man_soc,C:139,NO:1,mw:349.40462,fm:C16H19N3O4S,EN:Ampicillin}%
+\INFO{F:mcf_man_soc,C:140,NO:2,mw:386.6532,fm:C27H46O,EN:Cholesterol}%
\end{document}
%--------------------------------------------------------------------
\end{verbatim}%
%############################################################################
%------------------------------------------------------------------------
-\INFO{F:mcf_man_soc,C:140,NO:1,mw:349.40462,fm:C16H19N3O4S,EN:Ampicillin}%
-\INFO{F:mcf_man_soc,C:141,NO:2,mw:386.6532,fm:C27H46O,EN:Cholesterol}%
+\INFO{F:mcf_man_soc,C:139,NO:1,mw:349.40462,fm:C16H19N3O4S,EN:Ampicillin}%
+\INFO{F:mcf_man_soc,C:140,NO:2,mw:386.6532,fm:C27H46O,EN:Cholesterol}%
%------------------------------------------------------------------------
\printindex
%------------------------------------------------------------------------
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 2021-02-11 22:54:15 UTC (rev 57713)
+++ trunk/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex 2021-02-11 22:54:29 UTC (rev 57714)
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2021.01.31
+% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2021.02.11
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-%%% mcf2graph.mf it must be version 4.56 or later
+%%% mcf2graph.mf must be version 4.57
\documentclass{article}
%------------------------------------------------------------------------------
\usepackage{luamplib}%
@@ -104,12 +104,12 @@
beginfont("NO:1","EN:Chlorophyll a","MW:893.49")
fsize:=(100mm,50mm);
MC(
- <54,|=1,?5,{2,5}=dl,4:N,3:\,54~dl,|,?5,{2,4}=dl,5:N,
- -2:\,54~dl,|,?5,2=d,5:N,-2:\~dl,54,|,?5,5=d,5:N,-2:\~dl,$5:#,
- -1:@,24,/*COO!^15,72,//O,$1:#,=|,||,
+ <54,#1,?5,{2,5}=dl,4:N, at 3,\,54~dl,|,?5,{2,4}=dl,5:N,
+ @-2,\,54~dl,|,?5,2=dl,5:N, at -2,\~dl,54,|,?5,5=dl,5:N, at -2,\~dl,&.$5,
+ @-1,24,/*COO!^15,72,//O,&.$1,##,||,
{2,9,15,20~zf}:/_,8:/!,14:/!!,
- 4:\`1.45,Mg,17:#,-1:@,11~vb:#,-1:@,23~vb:#,
- 21:@,-6~wf,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_
+ @4,\`1.45,Mg,&17, at -1,&11~vb, at -1,&23~vb,
+ @21,-6~wf,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_
)
endfont
\end{verbatim}
@@ -118,12 +118,12 @@
beginfont("NO:1","EN:Chlorophyll a","MW:893.49")
fsize:=(100mm,50mm);
MC(
- <54,|=1,?5,{2,5}=dl,4:N,3:\,54~dl,|,?5,{2,4}=dl,5:N,
- -2:\,54~dl,|,?5,2=d,5:N,-2:\~dl,54,|,?5,5=d,5:N,-2:\~dl,$5:#,
- -1:@,24,/*COO!^15,72,//O,$1:#,=|,||,
+ <54,#1,?5,{2,5}=dl,4:N, at 3,\,54~dl,|,?5,{2,4}=dl,5:N,
+ @-2,\,54~dl,|,?5,2=dl,5:N, at -2,\~dl,54,|,?5,5=dl,5:N, at -2,\~dl,&.$5,
+ @-1,24,/*COO!^15,72,//O,&.$1,##,||,
{2,9,15,20~zf}:/_,8:/!,14:/!!,
- 4:\`1.45,Mg,17:#,-1:@,11~vb:#,-1:@,23~vb:#,
- 21:@,-6~wf,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_
+ @4,\`1.45,Mg,&17, at -1,&11~vb, at -1,&23~vb,
+ @21,-6~wf,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_
)
ext(
defaultscale:=0.8;
@@ -140,8 +140,8 @@
beginfont("NO:4","EN:Gibberellin A3","MW:346.37");
fsize:=(120mm,20mm);
MC(
- <18,?5,3=?7,5=?6[12],8:@,160`1.3,3:#,13=dl,6=wf,8=wb,
- 5:@,40~zf`1,O,60,//O^180,14~zb:#,
+ <18,?5,3=?7,5=?6[12], at 8,160`1.3,&3,13=dl,6=wf,8=wb,
+ @5,40~zf`1,O,60,//O^180,&14~zb,
2:/COOH,7://_,13:*/OH,8:/*OH,14:*/_,{1,4}:*/H^60
)
endfont;
@@ -151,8 +151,8 @@
beginfont("NO:4","EN:Gibberellin A3","MW:346.37");
fsize:=(120mm,20mm);
MC(
- <18,?5,3=?7,5=?6[12],8:@,160`1.3,3:#,13=dl,6=wf,8=wb,
- 5:@,40~zf`1,O,60,//O^180,14~zb:#,
+ <18,?5,3=?7,5=?6[12], at 8,160`1.3,&3,13=dl,6=wf,8=wb,
+ @5,40~zf`1,O,60,//O^180,&14~zb,
2:/COOH,7://_,13:*/OH,8:/*OH,14:*/_,{1,4}:*/H^60)
ext(
defaultscale:=0.8;
@@ -170,11 +170,11 @@
beginfont("NO:5","EN:Erythromycin","MW:733.93");
fsize:=(120mm,35mm);
MC(
- <30,|=1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,=|,1:#,
+ <30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1,
14:O,13:/*Et,{1,9}://O,{2,10}:*/_,{4,6^-35,8,12^35}:/*_,
{6^35,11,12^-35}:*/OH,
- $3:\*,O,30,|,?6`.7,2:O,{3,5^35}:/_,4:/OH,5^-35:/O!,
- $5:\*^30`1.7,O,!,|,?6`.7,6:O,5:/_,2:/OH,3:/N?!
+ @.$3,\*,O,30,|,?6`.7,2:O,{3,5^35}:/_,4:/OH,5^-35:/O!,
+ @.$5,\*^30`1.7,O,!,|,?6`.7,6:O,5:/_,2:/OH,3:/N?!
)
endfont;
\end{verbatim}
@@ -183,11 +183,11 @@
beginfont("NO:5","EN:Erythromycin","MW:733.93");
fsize:=(120mm,35mm);
MC(
- <30,|=1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,=|,1:#,
+ <30,#1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,##,&1,
14:O,13:/*Et,{1,9}://O,{2,10}:*/_,{4,6^-35,8,12^35}:/*_,
{6^35,11,12^-35}:*/OH,
- $3:\*,O,30,|,?6`.7,2:O,{3,5^35}:/_,4:/OH,5^-35:/O!,
- $5:\*^30`1.7,O,!,|,?6`.7,6:O,5:/_,2:/OH,3:/N?!
+ @.$3,\*,O,30,|,?6`.7,2:O,{3,5^35}:/_,4:/OH,5^-35:/O!,
+ @.$5,\*^30`1.7,O,!,|,?6`.7,6:O,5:/_,2:/OH,3:/N?!
)
ext(
defaultscale:=0.8;
@@ -204,10 +204,10 @@
beginfont("EN:Paclitaxel","MW:853.918")
fsize:=(120mm,35mm);
MC(
- ?6,5=d,3:@,|=1,36,45,45,45,45,=|,5:#,-4=?6,-4=?4,-1=wb,-3=wf,-1:O,
+ ?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
+ @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
)
endfont
\end{verbatim}
@@ -216,10 +216,10 @@
beginfont("EN:Paclitaxel","MW:853.918")
fsize:=(120mm,35mm);
MC(
- ?6,5=d,3:@,|=1,36,45,45,45,45,=|,5:#,-4=?6,-4=?4,-1=wb,-3=wf,-1:O,
+ ?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
+ @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
)
ext(
defaultscale:=0.8;
@@ -238,14 +238,14 @@
\begin{verbatim}
beginfont("NO:6","EN:Vancomycin","MW:1449.25");
fsize:=(150mm,50mm);
-MC(<-30,|=1,!12,{1,3,12}=zf,7=wf,/H^-60,60,*/OH,60,
- Ph,-4:/Cl,-3:\,O,!,Ph,-4:\,O,!,Ph,-1^15:/Cl,-3:\,/*OH,*/H^-60,1:#,
- 7:@,26:#,$1:@,60,//O,60,NH,60,/*H,*/COOH^180,-60,
- Ph,{-2,-4}:/OH,-1:\,Ph,-5:/OH,-2:@,4:#,=|,
+MC(<-30,#1,!12,{1,3,12}=zf,7=wf,/H^-60,60,*/OH,60,
+ Ph,-4:/Cl, at -3,\,O,!,Ph, at -4,\,O,!,Ph,-1^15:/Cl, at -3,\,/*OH,*/H^-60,&1,
+ @7,&26, at .$1,60,//O,60,NH,60,/*H,*/COOH^180,-60,
+ Ph,{-2,-4}:/OH, at -1,\,Ph,-5:/OH, at -2,&4,##,
{3^40,6,9,12}://O,{2,5,8,11}:NH,{1,4^180}:*/H,{7^-60,10^60,14^60}:/*H,
- 10:*\^-60,60,//O,!,NH2,13:*\,NH,!,//O,!,/??!,*/H^60,!~zf,NH,!,
- 23:\,O,!,|,?6`.7,2:O,3^10:/!OH,{4,5}:/OH,
- -1:\,O,!,|,?6`.7,6:O,{3^35,5}:/_,3^-35:/NH2,4:/OH)
+ @10,*\^-60,60,//O,!,NH2, at 13,*\,NH,!,//O,!,/??!,*/H^60,!~zf,NH,!,
+ @23,\,O,!,|,?6`.7,2:O,3^10:/!OH,{4,5}:/OH,
+ @-1,\,O,!,|,?6`.7,6:O,{3^35,5}:/_,3^-35:/NH2,4:/OH)
endfont;
\end{verbatim}
%----------------------------------------------------------------------------
@@ -252,14 +252,14 @@
\begin{mplibcode}
beginfont("NO:6","EN:Vancomycin","MW:1449.25");
fsize:=(150mm,45mm);
-MC(<-30,|=1,!12,{1,3,12}=zf,7=wf,/H^-60,60,*/OH,60,
- Ph,-4:/Cl,-3:\,O,!,Ph,-4:\,O,!,Ph,-1^15:/Cl,-3:\,/*OH,*/H^-60,1:#,
- 7:@,26:#,$1:@,60,//O,60,NH,60,/*H,*/COOH^180,-60,
- Ph,{-2,-4}:/OH,-1:\,Ph,-5:/OH,-2:@,4:#,=|,
+MC(<-30,#1,!12,{1,3,12}=zf,7=wf,/H^-60,60,*/OH,60,
+ Ph,-4:/Cl, at -3,\,O,!,Ph, at -4,\,O,!,Ph,-1^15:/Cl, at -3,\,/*OH,*/H^-60,&1,
+ @7,&26, at .$1,60,//O,60,NH,60,/*H,*/COOH^180,-60,
+ Ph,{-2,-4}:/OH, at -1,\,Ph,-5:/OH, at -2,&4,##,
{3^40,6,9,12}://O,{2,5,8,11}:NH,{1,4^180}:*/H,{7^-60,10^60,14^60}:/*H,
- 10:*\^-60,60,//O,!,NH2,13:*\,NH,!,//O,!,/??!,*/H^60,!~zf,NH,!,
- 23:\,O,!,|,?6`.7,2:O,3^10:/!OH,{4,5}:/OH,
- -1:\,O,!,|,?6`.7,6:O,{3^35,5}:/_,3^-35:/NH2,4:/OH)
+ @10,*\^-60,60,//O,!,NH2, at 13,*\,NH,!,//O,!,/??!,*/H^60,!~zf,NH,!,
+ @23,\,O,!,|,?6`.7,2:O,3^10:/!OH,{4,5}:/OH,
+ @-1,\,O,!,|,?6`.7,6:O,{3^35,5}:/_,3^-35:/NH2,4:/OH)
ext(
defaultscale:=0.8;
label.lrt("FM(C): "&cal_FM,(0,h-4mm));
@@ -275,9 +275,9 @@
\begin{verbatim}
beginfont("NO:7","EN:Maitotoxin","MW:3425.86")
fsize:=(170mm,70mm);
-MC(<55.8,?6,-4=?7 ,{-4,-3,-3,-3}=?6,-3:\,!3,?6,{-4,-3,-3,-3}=?6,-3:\,?6,-3=?6,
- -3:\,!3,60,<-30,?6,-3=?6,-3:@,30,<30,?6,{-3,-3}=?6,-3=?7,{-4,-3,-3}=?6,
- -2:\,?6,-3=?6,-3=?7,{-3,-3}=?6,-3=?8,-3=dl,{-5,-3,-3,-3}=?6,
+MC(<55.8,?6,-4=?7 ,{-4,-3,-3,-3}=?6, at -3,\,!3,?6,{-4,-3,-3,-3}=?6, at -3,\,?6,-3=?6,
+ @-3,\,!3,60,<-30,?6,-3=?6, at -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,
@@ -287,10 +287,10 @@
{6,46,50,53,60,67,74}:*/H^-60,
{9,18,85,93,112,139,143,147}:*/_`1^60,
{80,88,97,115,120,124}:/*_`1^-60,108:*/_`1^-60,
- 6:\,|,!11,60~dr,-60,60,OH,2:/*OH,{7,10}:*/OH,{1,3}:*/_,{8~zf,11~dm,12}:/_,
- 6:\,O,30,SOO,30,"O{Na}",
- 36:@,-45~zf,O,30,SOO,30,"O{Na}",
- 150:\,|,!7,{1,2}:/*OH,4:*/_,5:/*_,7=dl)
+ @6,\,|,!11,60~dr,-60,60,OH,2:/*OH,{7,10}:*/OH,{1,3}:*/_,{8~zf,11~dm,12}:/_,
+ @6,\,O,30,SOO,30,"O{Na}",
+ @36,-45~zf,O,30,SOO,30,"O{Na}",
+ @150,\,|,!7,{1,2}:/*OH,4:*/_,5:/*_,7=dl)
endfont
\end{verbatim}
%--------------------------------------------------------------------------------
@@ -297,9 +297,9 @@
\begin{mplibcode}
fsize:=(170mm,60mm);
beginfont("NO:7","EN:Maitotoxin","MW:3425.86")
-MC(<55.8,?6,-4=?7 ,{-4,-3,-3,-3}=?6,-3:\,!3,?6,{-4,-3,-3,-3}=?6,-3:\,?6,-3=?6,
- -3:\,!3,60,<-30,?6,-3=?6,-3:@,30,<30,?6,{-3,-3}=?6,-3=?7,{-4,-3,-3}=?6,
- -2:\,?6,-3=?6,-3=?7,{-3,-3}=?6,-3=?8,-3=dl,{-5,-3,-3,-3}=?6,
+MC(<55.8,?6,-4=?7 ,{-4,-3,-3,-3}=?6, at -3,\,!3,?6,{-4,-3,-3,-3}=?6, at -3,\,?6,-3=?6,
+ @-3,\,!3,60,<-30,?6,-3=?6, at -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,
@@ -309,10 +309,10 @@
{6,46,50,53,60,67,74}:*/H^-60,
{9,18,85,93,112,139,143,147}:*/_`1^60,
{80,88,97,115,120,124}:/*_`1^-60,108:*/_`1^-60,
- $6:\,|,!11,60~dr,-60,60,OH,2:/*OH,{7,10}:*/OH,{1,3}:*/_,{8~zf,11~dm,12}:/_,
- 6:\,O,30,SOO,30,"O{Na}",
- $36:@,-45~zf,O,30,SOO,30,"O{Na}",
- $150:\,|,!7,{1,2}:/*OH,4:*/_,5:/*_,7=dl
+ @.$6,\,|,!11,60~dr,-60,60,OH,2:/*OH,{7,10}:*/OH,{1,3}:*/_,{8~zf,11~dm,12}:/_,
+ @6,\,O,30,SOO,30,"O{Na}",
+ @.$36,-45~zf,O,30,SOO,30,"O{Na}",
+ @.$150,\,|,!7,{1,2}:/*OH,4:*/_,5:/*_,7=dl
)
ext(
defaultscale:=0.8;
@@ -331,18 +331,18 @@
fsize:=(160mm,75mm);
max_blength:=5mm;
%------------------------------------------------------------------------
-COOm:='(//O,!,O[-1]);
-OmCO:='(O[-1],!,//O);
-MCat(0.33, 1)(<30,OmCO,!,//O,!2,COOm)
-MCat(0.66, 1)(<30,OmCO,!4,COOm,-4`1:\,COOm,4:/OH^-165)
-MCat(1, 1)(<30,OmCO,!2,!~dr,!,COOm,-4`1:\,COOm)
-MCat(1, 0.55)(<30,OmCO,!4,COOm,-4:\`1,COOm)
-MCat(1, 0.05)(<30,OmCO,!3,//O,!,COOm,-4:\`1,COOm)
-MCat(0.66,0.05)(<30,OmCO,!3,//O,!,COOm)
-MCat(0.33,0.05)(<30,OmCO,!3,//O,!,"{S-CoA}")
-MCat(0, 0.05)(<30,OmCO,!3,COOm)
-MCat(0, 0.55)(<30,OmCO,!,!~dr,!,COOm)
-MCat(0, 1)(<30,OmCO,!3,COOm,3:/OH)
+COOH:='(//O,!,OH);
+HOCO:='(OH,!,//O,);
+MCat(0.33, 1)(<30,HOCO,!,//O,!2,COOH)
+MCat(0.66, 1)(<30,HOCO,!4,COOH, at -4`1,\,COOH,4:/OH^-165)
+MCat(1, 1)(<30,HOCO,!2,!~dr,!,COOH, at -4`1,\,COOH)
+MCat(1, 0.55)(<30,HOCO,!4,COOH, at -4,\`1,COOH)
+MCat(1, 0.05)(<30,HOCO,!3,//O,!,COOH, at -4,\`1,COOH)
+MCat(0.66,0.05)(<30,HOCO,!3,//O,!,COOH)
+MCat(0.33,0.05)(<30,HOCO,!3,//O,!,"{S-CoA}")
+MCat(0, 0.05)(<30,HOCO,!3,COOH)
+MCat(0, 0.55)(<30,HOCO,!,!~dr,!,COOH)
+MCat(0, 1)(<30,HOCO,!3,COOH,3:/OH)
%-------------------------------------------------------------------------
ext(
defaultfont:="uhvr8r";
@@ -377,15 +377,15 @@
sw_label_emu:=1;
ext_setup;
r_arrow(10mm)( 0)(p1+ ( 1.1w1, 0.3h1))("Acetyl-CoA",1.5)(" CoA-SH",1);
-r_arrow(10mm)( 0)(p2+ ( 1.1w2, 0.4h2))("",0)("H_2_O",1);
-r_arrow( 8mm)(270)(p3+ ( 0.5w3,-0.4h3))("H_2_O",1)("",0);
-r_arrow( 8mm)(270)(p4+ ( 0.5w4,-0.4h4))("NAD^+",1)("NADH2^+",1);
-r_arrow(10mm)(180)(p5+ (-0.1w5, 0.4h5))("",0)("CO_2_",1);
-r_arrow(10mm)(180)(p6+ (-0.1w6, 0.5h6))("NAD^+^,CoA-SH",1.7)("NADH2^+^,CO_2",1);
+r_arrow(10mm)( 0)(p2+ ( 1.1w2, 0.4h2))("",0)("H2O",1);
+r_arrow( 8mm)(270)(p3+ ( 0.5w3,-0.4h3))("H2O",1)("",0);
+r_arrow( 8mm)(270)(p4+ ( 0.5w4,-0.4h4))("NAD+",1)("NADH2+",1);
+r_arrow(10mm)(180)(p5+ (-0.1w5, 0.4h5))("",0)("CO2",1);
+r_arrow(10mm)(180)(p6+ (-0.1w6, 0.5h6))("NAD+,CoA-SH",1.7)("NADH2+,CO2",1);
r_arrow(10mm)(180)(p7+ (-0.1w7, 0.5h7))("GDP,Pi",1.7)("GTP,CoA-SH",1);
r_arrow( 8mm)( 90)(p8+ ( 0.4w8, 1.2h8))("FAD",1)("FADH2",1);
-r_arrow( 8mm)( 90)(p9+ ( 0.4w9, 1.2h9))("H_2_O",1)("",0);
-r_arrow(10mm)( 0)(p10+( 1.1w10,0.3h10))("NAD^+",1)("NADH2^+",1.5);
+r_arrow( 8mm)( 90)(p9+ ( 0.4w9, 1.2h9))("H2O",1)("",0);
+r_arrow(10mm)( 0)(p10+( 1.1w10,0.3h10))("NAD+",1)("NADH2+",1.5);
defaultscale:=1.5;
label("TCA-cycle",(0.5w,0.5h));
)
@@ -396,18 +396,18 @@
beginfont("EN:TCA cycle")
fsize:=(160mm,75mm);
max_blength:=5mm;
-COOm:='(//O,!,O[-1]);
-OmCO:='(O[-1],!,//O);
-MCat(0.33, 1)(<30,OmCO,!,//O,!2,COOm)
-MCat(0.66, 1)(<30,OmCO,!4,COOm,-4`1:\,COOm,4:/OH^-165)
-MCat(1, 1)(<30,OmCO,!2,!~dr,!,COOm,-4`1:\,COOm)
-MCat(1, 0.55)(<30,OmCO,!4,COOm,-4:\`1,COOm)
-MCat(1, 0.05)(<30,OmCO,!3,//O,!,COOm,-4:\`1,COOm)
-MCat(0.66,0.05)(<30,OmCO,!3,//O,!,COOm)
-MCat(0.33,0.05)(<30,OmCO,!3,//O,!,"{S-CoA}")
-MCat(0, 0.05)(<30,OmCO,!3,COOm)
-MCat(0, 0.55)(<30,OmCO,!,!~dr,!,COOm)
-MCat(0, 1)(<30,OmCO,!3,COOm,3:/OH)
+COOH:='(//O,!,OH);
+HOCO:='(OH,!,//O,);
+MCat(0.33, 1)(<30,HOCO,!,//O,!2,COOH)
+MCat(0.66, 1)(<30,HOCO,!4,COOH, at -4`1,\,COOH,4:/OH^-165)
+MCat(1, 1)(<30,HOCO,!2,!~dr,!,COOH, at -4`1,\,COOH)
+MCat(1, 0.55)(<30,HOCO,!4,COOH, at -4,\`1,COOH)
+MCat(1, 0.05)(<30,HOCO,!3,//O,!,COOH, at -4,\`1,COOH)
+MCat(0.66,0.05)(<30,HOCO,!3,//O,!,COOH)
+MCat(0.33,0.05)(<30,HOCO,!3,//O,!,"{S-CoA}")
+MCat(0, 0.05)(<30,HOCO,!3,COOH)
+MCat(0, 0.55)(<30,HOCO,!,!~dr,!,COOH)
+MCat(0, 1)(<30,HOCO,!3,COOH,3:/OH)
ext(
defaultfont:="uhvr8r";
defaultscale:=0.75;
@@ -421,15 +421,15 @@
sw_label_emu:=1;
ext_setup;
r_arrow(10mm)( 0)(p1+ ( 1.1w1, 0.3h1))("Acetyl-CoA",1.5)(" CoA-SH",1);
-r_arrow(10mm)( 0)(p2+ ( 1.1w2, 0.4h2))("",0)("H_2_O",1);
-r_arrow( 8mm)(270)(p3+ ( 0.5w3,-0.4h3))("H_2_O",1)("",0);
-r_arrow( 8mm)(270)(p4+ ( 0.5w4,-0.4h4))("NAD^+",1)("NADH2^+",1);
+r_arrow(10mm)( 0)(p2+ ( 1.1w2, 0.4h2))("",0)("H2O",1);
+r_arrow( 8mm)(270)(p3+ ( 0.5w3,-0.4h3))("H2O",1)("",0);
+r_arrow( 8mm)(270)(p4+ ( 0.5w4,-0.4h4))("NAD+",1)("NADH2+",1);
r_arrow(10mm)(180)(p5+ (-0.1w5, 0.4h5))("",0)("CO_2_",1);
-r_arrow(10mm)(180)(p6+ (-0.1w6, 0.5h6))("NAD^+^,CoA-SH",1.7)("NADH2^+^,CO_2",1);
+r_arrow(10mm)(180)(p6+ (-0.1w6, 0.5h6))("NAD+,CoA-SH",1.7)("NADH2+,CO2",1);
r_arrow(10mm)(180)(p7+ (-0.1w7, 0.5h7))("GDP,Pi",1.7)("GTP,CoA-SH",1);
r_arrow( 8mm)( 90)(p8+ ( 0.4w8, 1.2h8))("FAD",1)("FADH2",1);
-r_arrow( 8mm)( 90)(p9+ ( 0.4w9, 1.2h9))("H_2_O",1)("",0);
-r_arrow(10mm)( 0)(p10+( 1.1w10,0.3h10))("NAD^+",1)("NADH2^+",1.5);
+r_arrow( 8mm)( 90)(p9+ ( 0.4w9, 1.2h9))("H2O",1)("",0);
+r_arrow(10mm)( 0)(p10+( 1.1w10,0.3h10))("NAD+",1)("NADH2+",1.5);
defaultscale:=1.5;
label("TCA-cycle",(0.5w,0.5h));
)
Modified: trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
===================================================================
--- trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf 2021-02-11 22:54:15 UTC (rev 57713)
+++ trunk/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf 2021-02-11 22:54:29 UTC (rev 57714)
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.56 Copyright (c) 2013-2021 Akira Yamaji
+% mcf2graph ver 4.57 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,
@@ -37,12 +37,12 @@
% Set to use plain.mp (label,arrow,atom) : mpost -s labeloffset=2 FILENAME
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
tracingstats:=1;
-message "* This is mcf2graph ver 4.56 2021.01";
+message "* This is mcf2graph ver 4.57 2021.02.11";
%-------------------------------------------------------------------------------------------------
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,nN,nP,nU,nP,nL,nR,nS,nW,xpos,ypos,markA,markB,saveA,saveB,bondL;
numeric save_num[],comD[][],parD[][],adrD[][],cntD[],tbl_atom[],tbl_group[][],f_char[],
- tbl_atom_wt[],tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],andA[],and_rot[],chargeA[],
+ tbl_atom_wt[],tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],addA[],add_rot[],chargeA[],
com_group[][],par_group[][],cnt_group[],colorA[],colorB[],sumA[],bondC[],hideH[],
lineB[],sB[],eB[],angB[],angA[],lenB[],angX[],numS[],wdM[],htM[],wdA[],dxA[];
string info[],save_str[],tbl_atom_str[],strD[],tag[],out_file_name,out_file_aux,
@@ -191,8 +191,8 @@
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,_set_adr,_mk_bond,_set_atom,_arg_ang,_chg_atom,_tmp_rot,_fuse,_size_atom,_numeric,
- _jump_at,_connect_at,_set_and,_chg_and,_nop,_mark,_moff,_term,_len_s,_len_e,_len_ss,_len_ee,
- _group_s,_group_e,_rest,
+ _jump_at,_set_add,_chg_add,_nop,_mark,_moff,_term,_len_s,_len_e,_len_ss,_len_ee,
+ _group_s,_group_e,_rest,_charge,
si,dl,dr,db,dm,tm,wf,wb,bd,bz,zf,zb,dt,wv,nl,vf,vb,nb,si_,dl_,dr_,dm_,wf_,wb_,zf_,zb_,wv_,bd_);
%--------------------------------------------------------------------------------------------------
def parameter_list=
@@ -319,38 +319,29 @@
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def set_def_MC=
- save /,//,/*,*/,**,*/*,~,^,',`,``,<,>,&,:,=,\,\\,*\,\*,*\*,@,#,@#,$,
- {,},|,||,|||,|=,=|,|<,>|,|<<,>>|,:|,_,d,w,z,CP,CPe,CPx,inside_def_MC;
+ save /,//,/*,*/,**,*/*,~,^,',`,<,>,&,:,=,\,\\,*\,\*,*\*,@,$,&,#,##,{,},|,||,_,inside_def_MC;
inside_def_MC:=1;
- _:=Me; d:=db; w:=wf; z:=zf;
+ _:=Me;
tertiarydef a=b == if (known a)and(known b):: change_bond(a,b) else:: _nop fi enddef;
tertiarydef a:b == if (known a)and(known b):: change_atom(a,b) else:: _nop fi enddef;
- def { == read_number( enddef; let } == );
- def &primary s == (_set_and,ASCII(s)) enddef;
- vardef $primary a == a-4095 enddef;
- def <primary n == (_rot_ang,n) enddef;
- def ``primary n == (_chg_len,n) enddef;
+ def { == read_number( enddef; let } == ); def <primary n == (_rot_ang,n) enddef;
tertiarydef a^b == if known b:: (_tmp_rot,b),a else:: _nop,a fi enddef;
tertiarydef a`b == if known b:: (_tmp_len,b),a else:: _nop,a fi enddef;
tertiarydef a~b == if known b:: (_tmp_line,b),a else:: _nop,a fi enddef;
tertiarydef a>b == if known b:: (_tmp_env,b),a else:: _nop,a fi enddef;
- def # == _connect_at enddef; def @ == _jump_at enddef; primarydef a@#b == a:@,b:# enddef;
- def \ == @,0 enddef; def \\ == \~dm enddef; def *\ == \~wf enddef; def \* == \~zf enddef;
+ def @primary n == (_jp_atom,n) enddef; def &primary n == (_cyc,n) enddef;
+ def \ == 0 enddef; def \\ == \~dm enddef; def *\ == \~wf enddef; def \* == \~zf enddef;
def *\* == \~wv enddef;
- def | == (_com,_mark) enddef; def || == (_com,_moff) enddef; def ||| == (_com,_term) enddef;
- def |< == (_com,_len_s) enddef; def >| == (_com,_len_e) enddef;
- def |<< == (_com,_len_ss) enddef; def >>| == (_com,_len_ee) enddef;
- def |=primary n == |<,(_chg_len,n) enddef; def =| == >| enddef; def :| == (_com,_rest) enddef;
+ def | == (_com,_mark) enddef; def || == (_com,_moff) enddef;
+ def #primary n == (_com,_len_s),(_chg_len,n) enddef; def ## == (_com,_len_e) enddef;
def /secondary n == if known n:: (_group_si,n) else:: _nop fi enddef;
- def //secondary n == /n~dm enddef; def */secondary n == /n~wf enddef;
- def /*secondary n == /n~zf enddef; def */*secondary n == /n~wv enddef;
- def **secondary n == /n~nb enddef;
- vardef '(text TXT)== read_mcf(incr parts_cnt)(|,``crR,TXT,:|); parts_cnt enddef;
- def CP == com_par enddef;
- def CPe == com_par_ex(0) enddef;
- def CPx == com_par_ex(1) enddef;
+ def //secondary n == /n~dm enddef; def */secondary n == /n~wf enddef;
+ def /*secondary n == /n~zf enddef; def */*secondary n == /n~wv enddef;
+ def **secondary n == /n~nb enddef; vardef $primary a == a-4095 enddef;
+ vardef '(text TXT)==read_mcf(incr parts_cnt)(|,#crR,TXT,##,(_com,_rest)); parts_cnt enddef;
enddef;
%-------------------------------------------------------------------------------------------------
+def CP == com_par enddef; def CPe == com_par_ex(0) enddef; def CPx == com_par_ex(1) enddef;
vardef '(text TXT)= parts_cnt:=parts_cnt+1; read_mcf(parts_cnt)(TXT); parts_cnt enddef;
%=================================================================================================
def read_mcf(expr n)(text TXT)=
@@ -371,8 +362,12 @@
else:: nCP:=nCP+1; comD[n][nCP]:=_mk_bond; parD[n][nCP]:=list;
fi
elseif string list::
- str_cnt:=str_cnt+1; strD[str_cnt]:=list;
- nCP:=nCP+1; comD[n][nCP]:=_set_atom; parD[n][nCP]:=str_cnt;
+ if (list=="+")or(list=="-")::
+ nCP:=nCP+1; comD[n][nCP]:=_set_add; parD[n][nCP]:=ASCII(list);
+ else::
+ str_cnt:=str_cnt+1; strD[str_cnt]:=list;
+ nCP:=nCP+1; comD[n][nCP]:=_set_atom; parD[n][nCP]:=str_cnt;
+ fi
fi
else:: message "unknown command in "AND decimal(n);
fi
@@ -440,8 +435,6 @@
CP(_set_adr,-4) CP(_set_line,dl)
elseif b==Ph2:: fuse_ring(a,6) CP(_set_adr,-1) CP(_set_line,dl)
CP(_set_adr,-3) CP(_set_line,dl) CP(_set_adr,-5) CP(_set_line,dl)
- elseif b==_jump_at:: CP(_jp_bond,a)
- elseif b==_connect_at:: CP(_cyc_sB,a)
elseif comD[b][1]==_fuse::
if comD[b][2]<=6:: fuse_ring_bonds(a,parD[b][1],comD[b][2])
elseif (comD[b][2]>=11)and(comD[b][2]<=15):: fuse_ring_size(a,parD[b][1],comD[b][2])
@@ -461,7 +454,7 @@
nCP:=0;
if numeric b::
if (b GT parts_emb_start)and(b<=parts_atom_end):: CPe(a)(_chg_atom,b)
- ef b==NH:: CPe(a)(_chg_atom,N) CP(_tmp_line,nl)
+ ef b==NH:: CPe(a)(_chg_atom,N) if NH<>xNH:: CP(_tmp_line,nl) fi
CP(_com,_group_s) CPx(a)(_group_si,H) CP(_com,_group_e)
ef b==N!:: CPe(a)(_chg_atom,N) CP(_com,_group_s) CPx(a)(_group_si,_) CP(_com,_group_e)
ef b==N!2:: CPe(a)(_chg_atom,N) CP(_com,_group_s) CPx(a)(_group_si,!) CP(_com,_group_e)
@@ -472,14 +465,10 @@
CP(_tmp_line,dm) CP(_tmp_rot,-35) CPx(a)(_group_si,O) CP(_com,_group_e)
ef b==SO:: CPe(a)(_chg_atom,S) CP(_com,_group_s) CP(_tmp_line,dm)
CPx(a)(_group_si,O) CP(_com,_group_e)
- ef b==_jump_at:: CP(_jp_atom,a)
- ef b==_connect_at:: CP(_cyc,a)
fi
- ef pair b::
- if xpart(b)==_set_and:: CP(_set_and,ypart(b)) CP(_chg_and,a)
- else:: CP(_com,_group_s) CPx(a)(xpart(b),ypart(b)) CP(_com,_group_e)
- fi
- ef color b:: color_list[incr cntC]:=b; CPe(a)(_set_colorA,cntC)
+ ef pair b:: CP(_com,_group_s) CPx(a)(xpart(b),ypart(b)) CP(_com,_group_e)
+ ef string b:: CP(_com,_group_s) CP(_set_add,ASCII(b)) CP(_chg_add,a) CP(_com,_group_e)
+ ef color b:: color_list[incr cntC]:=b; CPe(a)(_set_colorA,cntC)
fi
cntD[parts_int]:=nCP;
parts_int %------- Retern value -------
@@ -740,14 +729,14 @@
%-------------------------------------------------------------------------------------------------
def MC(text TXT)=
begingroup
- save f_bra,strAT,cnt_group,temp_lenE,temp_lenF,temp_cntB,f_end,f_term,f_at,f_lineT,f_rotT,
+ save f_bra,strAT,cnt_group,temp_lenE,temp_lenF,temp_cntB,f_term,f_at,f_lineT,f_rotT,
f_lenT,f_envT,sA,factor,m_wd,m_ht,temp_p,defaultsize,defaultscale;
string sA;
pair temp_p;
%-----------------------------------------------------------------------------------------------
if (sw_numberA>=1)or(sw_numberB>=1): ratio_atom_bond:=0.25; fi
- if (sw_expand=1)or(sw_mol_out>=1): expand_set; fi
- cntA:=cntB:=cnt_group:=cntC:=0; strD[0]:="C"; str_cnt:=2000; crR:=-ratio_chain_ring;
+ if (sw_expand=1)or(sw_mol_out>=1): expand_set; crR:=1; else: crR:=-ratio_chain_ring; fi
+ cntA:=cntB:=cnt_group:=cntC:=0; strD[0]:="C"; str_cnt:=2000;
%-----------------------------------------------------------------------------------------------
font_wd:=xpart(fsize);
font_ht:=ypart(fsize);
@@ -754,7 +743,7 @@
margin_lr:=xpart(fmargin);
margin_tb:=ypart(fmargin);
%===============================================================================================
- read_mcf(0)(TXT,|||);
+ read_mcf(0)(TXT,(_com,_term));
proc_bond_atom(0)(1);
if (cnt_group>0)and(sw_group_off=0): read_group(0)(1); fi
char_use_check;
@@ -777,28 +766,24 @@
else: factor:=((font_wd-2margin_lr)*xpart(msize))/mol_wd;
fi
fi
- exitif (factor>=1-eps)and(factor<=1+eps);
- blen:=blen*factor;
- proc_size_setup;
+ exitif (factor>=1-eps)and(factor<=1+eps); blen:=blen*factor; proc_size_setup;
endfor
- if blen>max_blength:
- blen:=max_blength; proc_size_setup; proc_skeleton(0); proc_scaling;
- fi
+ if blen>max_blength: blen:=max_blength; proc_size_setup; proc_skeleton(0); proc_scaling; fi
fi
- %-draw atom--------------------------------------------------------------------------------------
+ %-draw atom-------------------------------------------------------------------------------------
if (sw_numberA=0)and(sw_numberB=0): for i=1 upto cntA: draw_atom(i); endfor fi
- %-draw charge------------------------------------------------------------------------------------
+ %-draw add to atom------------------------------------------------------------------------------
for i=1 upto cntA:
- if andA[i]<>0:
- sA:=char(andA[i]); nA:=angX[i]+and_rot[i]; nC:=nA mod 90;
+ if addA[i]<>0:
+ sA:=char(addA[i]); nA:=angX[i]+add_rot[i]; nC:=nA mod 90;
+ if sA="+": chargeA[i]:=1; elseif sA="-": chargeA[i]:=-1; else: chargeA[i]:=0; fi
if numS[i]=0: nB:=.5atom_wd;
- else: nB:=.85atom_wd+iif(nC<45,sind(nC),cosd(nC))*.5atom_wd;
+ else: nB:=.85wdA[i]+iif(nC<45,sind(nC),cosd(nC))*.5wdA[i];
fi
temp_p:=sfrt(posA[i]-(.35atom_wd,.35atom_wd),nB,nA);
draw_char(sA,temp_p,atom_wd,bond_pen_wd*ratio_char_bond,0);
- else: sA:="";
+ else: chargeA[i]:=0;
fi
- if sA="+": chargeA[i]:=1; elseif sA="-": chargeA[i]:=-1; else: chargeA[i]:=0; fi
endfor
%-draw bond-------------------------------------------------------------------------------------
for i=1 upto cntB: if lineB[i]<si_ : draw_bond(i); fi endfor
@@ -950,12 +935,12 @@
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def proc_bond_atom(expr a)(expr n)=
- f_bra:=f_end:=f_term:=rotT:=f_lineT:=f_rotT:=f_lenT:=f_envT:=envT:=envB:=strAT:=f_at:=0;
+ f_bra:=f_term:=rotT:=f_lineT:=f_rotT:=f_lenT:=f_envT:=envT:=envB:=strAT:=f_at:=0;
bondL:=crR; lenT:=crR; sB[0]:=0; eB[0]:=1; lineT:=si;
- andAT:=markA:=markB:=saveA:=saveB:=0;
+ addAT:=markA:=markB:=saveA:=saveB:=0;
%-----------------------------------------------------------------------------------------------
for i=n upto cntD[a]: com:=comD[a][i]; par:=parD[a][i];
- if com=_mk_bond: if (par=0)and(rotT<>0): rotT:=0; fi add_atom;
+ if com=_mk_bond: if (par=0)and(rotT<>0): rotT:=0; fi add_atom(0);
ef com=_set_adr: adrT:=par;
ef com=_com: if par=_mark: saveA:=markA; saveB:=markB; markA:=cntA; markB:=cntB;
ef par=_rest: markA:=saveA; markB:=saveB;
@@ -982,28 +967,29 @@
ef com=_set_line: lineB[getB(adrT)]:=par;
ef com=_tmp_line: lineT:=par;
ef com=_tmp_rot: rotT:=par;
- ef com=_cyc: f_end:=getA(par); check_adrA(f_end); add_atom;
- ef com=_cyc_eB: f_end:=eB[getB(par)]; add_atom;
- ef com=_cyc_sB: f_end:=sB[getB(par)]; add_atom;
+ ef com=_cyc: check_adrA(getA(par)); add_atom(getA(par));
+ ef com=_cyc_eB: add_atom(eB[getB(par)]);
+ ef com=_cyc_sB: add_atom(sB[getB(par)]);
ef com=_chg_env: envB:=par;
ef com=_tmp_env: envT:=par;
ef com=_set_colorA: colorA[getA(adrT)]:=par;
ef com=_set_colorB: colorB[getB(adrT)]:=par;
- ef com=_set_and: andAT:=par;
- ef com=_chg_and: andA[getA(par)]:=andAT; andAT:=0; if rotT<>0: and_rot[getA(par)]:=rotT; fi
+ ef com=_set_add: addAT:=par;
+ ef com=_chg_add: addA[getA(par)]:=addAT; addAT:=0; if rotT<>0: add_rot[getA(par)]:=rotT; fi
else:
fi
endfor
enddef;
%-------------------------------------------------------------------------------------------------
-def add_atom=
+def add_atom(expr n)=
cntB:=cntB+1; lineB[cntB]:=lineT; lineT:=si;
if lenT=crR: lenB[cntB]:=bondL; else: lenB[cntB]:=lenT; lenT:=crR; fi
if f_bra=0: cntA:=cntA+1; sB[cntB]:=cntA; numS[cntA]:=strAT;
- andA[cntA]:=andAT; andAT:=strAT:=and_rot[cntA]:=0;
- if rotT<>0: and_rot[cntA]:=rotT; rotT:=0; fi
- if f_MP=1: colorA[cntA]:=colorB[cntA]:=0; fi else: f_bra:=0; fi
- if f_end=0: eB[cntB]:=cntA+1; f_term:=0; else: eB[cntB]:=f_end; f_end:=0; f_term:=1; fi
+ addA[cntA]:=addAT; addAT:=strAT:=add_rot[cntA]:=0;
+ if rotT<>0: add_rot[cntA]:=rotT; rotT:=0; fi
+ if f_MP=1: colorA[cntA]:=colorB[cntA]:=0; fi
+ else: f_bra:=0; fi
+ if n=0: eB[cntB]:=cntA+1; f_term:=0; else: eB[cntB]:=n; f_term:=1; fi
enddef;
%--------------------------------------------------------------------------------------------------
def check_adrA(expr n)=
@@ -1012,20 +998,20 @@
def check_adrB(expr n)= if (n>cntB)or(n<=0): errmessage("cntB=[ "&decimal(n)&" ]"); fi enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def proc_skeleton(expr a)=
- markA:=markB:=cntA:=cntB:=f_end:=f_bra:=rotT:=f_term:=0;
+ markA:=markB:=cntA:=cntB:=f_bra:=rotT:=f_term:=0;
envT:=envB:=f_lineT:=f_rotT:=f_lenT:=f_envT:=0; lineT:=si; angT:=mangle;
angA[0]:=angB[0]:=angX[0]:=0; posA[0]:=posBs:=posBe:=(0,0);
%-----------------------------------------------------------------------------------------------
for i=1 upto cntD[a]: com:=comD[a][i]; par:=parD[a][i];
- if com=_mk_bond: if (par=0)and(rotT<>0):par:=rotT; rotT:=0; fi add_bond(par);
+ if com=_mk_bond: if (par=0)and(rotT<>0):par:=rotT; rotT:=0; fi add_bond(par,1);
ef com=_com: if par=_mark: saveA:=markA; saveB:=markB; markA:=cntA; markB:=cntB;
ef par=_rest: markA:=saveA; markB:=saveB;
ef par=_moff: markA:=markB:=0; ef par=_term: termB;
ef par=_group_e: lineT:=si; lenT:=crR; rotT:=envT:=0; fi
- ef com=_jp_bond: termB; nA:=getB(par); posBs:=posA[sB[nA]]; angT:=angB[nA]; f_bra:=1; rotT:=0;
+ ef com=_jp_bond: termB; nA:=getB(par); posBs:=posA[sB[nA]]; angT:=angB[nA]; f_bra:=1; rotT:=0;
ef com=_jp_atom: termB; adrT:=getA(par); posBs:=posA[adrT]; angT:=angX[adrT]; f_bra:=1; rotT:=0;
ef com=_jp_absA: adrT:=par; posBs:=posA[adrT];
- angT:=angX[adrT]; f_bra:=1; rotT:=0; temp_cntB:=cntB;
+ angT:=angX[adrT]; f_bra:=1; rotT:=0; temp_cntB:=cntB;
ef com=_adj_ang: if (angT<40)or(angT>320): angT:=0;
ef angT<140: angT:=90; ef angT<220: angT:=180; else: angT:=270; fi
ef com=_rot_ang: angT:=(angT+par) mod 360;
@@ -1033,49 +1019,44 @@
ef com=_group_si: rotT:=0;
ef com=_chg_env: envB:=par;
ef com=_tmp_env: envT:=par;
- ef com=_cyc: f_end:=1; proc_cyc(getA(par));
- ef com=_cyc_sB: f_end:=1; proc_cyc(sB[getB(par)]);
- ef com=_cyc_eB: f_end:=1; proc_cyc(eB[getB(par)]);
+ ef com=_cyc: add_bond(angle(posA[getA(par)]-posBs)-angT,0);
+ ef com=_cyc_sB: add_bond(angle(posA[sB[getB(par)]]-posBs)-angT,0);
+ ef com=_cyc_eB: add_bond(angle(posA[eB[getB(par)]]-posBs)-angT,0);
else:
fi
endfor
enddef;
%-------------------------------------------------------------------------------------------------
-def add_bond(expr ROT)=
- if ROT=_arg_ang:
- if cntB=0: angT:=(angT-180) mod 360; nA:=180;
- else:
- nB:=(angT mod 360);
- if envB>=parts_emb_start: nA:=parD[envB][cntB-temp_cntB+2];
- else:
- if envB=hz:
- if nB=0:nA:= 60;ef nB<=90:nA:=-60;ef nB<=180:nA:= 60;ef nB<270:nA:=-60;else:nA:= 60; fi
- ef envB=vt:
- if nB=0:nA:=-60;ef nB<90: nA:= 60;ef nB<=180:nA:=-60;ef nB<=270:nA:=60;else:nA:=-60; fi
- ef (envB>=-180)and(envB<=180): nA:=envB;
- fi
- fi
- fi
- else: nA:=ROT;
- fi
+def add_bond(expr ROT,FLG)=
+ if ROT=_arg_ang: nA:=arrange_ang(angT mod 360); else: nA:=ROT; fi
if f_bra=0:
adrT:=cntA:=cntA+1; posA[cntA]:=posBs; angA[cntA]:=angT;
angX[cntA]:=(angT+nA/2+iif(nA>=0,-90,90)) mod 360;
else: f_bra:=0;
fi
- angB[cntB+1]:=angT:=(angT+nA) mod 360;
- if f_end=0:
- if lenB[cntB+1]=_size_atom: posBe:=sfrt(posBs,atom_wd,angT);
+ cntB:=cntB+1; angB[cntB]:=angT:=(angT+nA) mod 360;
+ if FLG=1:
+ if lenB[cntB]=_size_atom: posBe:=sfrt(posBs,atom_wd,angT);
else:
- nA:=lenB[cntB+1];
+ nA:=lenB[cntB];
if nA<0: nB:=glu_atom(adrT)+glu_atom(cntA+1); nA:=abs(nA); else: nB:=0; fi
posBe:=sfrt(posBs,nA*blen+nB,angT);
fi
posA[cntA+1]:=posBe; f_term:=0;
+ else: f_term:=1;
+ fi
+ posBs:=posBe;
+enddef;
+%-------------------------------------------------------------------------------------------------
+vardef arrange_ang(expr n)=
+ if cntB=0: angT:=(angT-180) mod 360; 180
else:
- f_end:=0; f_term:=1;
+ if envB>=parts_emb_start: parD[envB][cntB-temp_cntB+2]
+ else: if envB=hz: if n=0: 60 ef n<=90:-60 ef n<=180: 60 ef n<270: -60 else: 60 fi
+ ef envB=vt: if n=0:-60 ef n<90: 60 ef n<=180:-60 ef n<=270: 60 else:-60 fi
+ ef abs(envB)<=180: envB fi
+ fi
fi
- cntB:=cntB+1; posBs:=posBe;
enddef;
%=================================================================================================
vardef getA(expr n)= if n>=0: markA+n ef n>=-999: cntA+n+1 else: n+4095 fi enddef;
@@ -1084,8 +1065,8 @@
def termA=
if f_term=0:
if f_bra=0:
- cntA:=cntA+1; numS[cntA]:=strAT; andAT:=strAT:=and_rot[cntA]:=andA[cntA]:=0;
- if rotT<>0: and_rot[cntA]:=rotT; rotT:=0; fi
+ cntA:=cntA+1; numS[cntA]:=strAT; addA[cntA]:=addAT; add_rot[cntA]:=rotT;
+ addAT:=strAT:=rotT:=0;
if f_MP=1: colorA[cntA]:=0; fi
else: f_bra:=0;
fi
@@ -1094,11 +1075,9 @@
enddef;
%-------------------------------------------------------------------------------------------------
def termB=
- if f_term=0: if f_bra=0: cntA:=cntA+1; angX[cntA]:=angT mod 360; else:f_bra:=0; fi f_term:=1; fi
+ if f_term=0: if f_bra=0:cntA:=cntA+1; angX[cntA]:=angT mod 360; else:f_bra:=0; fi f_term:=1; fi
enddef;
%-------------------------------------------------------------------------------------------------
-def proc_cyc(expr n)= add_bond(angle(posA[n]-posBs)-angT); enddef;
-%-------------------------------------------------------------------------------------------------
vardef glu_atom(expr NUM)=
if numS[NUM]<>0: nE:=angT mod 90; nF:=0.5atom_wd;(iif(nE<45,sind(nE),cosd(nE))*nF)++nF else: 0 fi
enddef;
@@ -1407,7 +1386,7 @@
def warning(expr s)= message "% "&decimal(char_num)&fdr(3)(incr warning_cnt)&")"&s; enddef;
%-------------------------------------------------------------------------------------------------
def warning_bond(expr a)=
- if andA[a]=0:
+ if addA[a]=0:
warning("A"&decimal(a)&" ( "&fixed_l(8)(strD[numS[a]])&") has"&fdr(2)(bond_cnt)&" bonds");
fi
enddef;
@@ -1419,7 +1398,9 @@
if (length(ATOM)>=4)and(ATOM<>"COOH"):
for i=0 upto length(ATOM)-1:
temp_c:=subc(i,ATOM);
- if (temp_c<>"{")and(temp_c<>"}")and(temp_c<>"_")and(temp_c<>"^"): temp_s:=temp_s&temp_c; fi
+ if (temp_c<>"{")and(temp_c<>"}")and(temp_c<>"_")and(temp_c<>"^")
+ and(temp_c<>"+")and(temp_c<>"-"):
+ temp_s:=temp_s&temp_c; fi
endfor
temp_s
else: ATOM
@@ -1433,9 +1414,6 @@
nE:=parts_emb_start;
for i=1 upto tbl_atom_end: sumA[i]:=0; endfor
for i=1 upto cntA:
- if (numS[i]>str_plus)and(numS[i]<=str_minus): chargeA[i]:=1;
- elseif (numS[i]>str_minus)and(numS[i]<=str_minus_end): chargeA[i]:=-1;
- fi
knownA:=bond_cnt:=0;
nS:=numS[i];
for j=1 upto cntB:
@@ -1502,9 +1480,9 @@
else: num_MW:=cen_MW; cal_MW:=fdr(6)(cen_MW)&"*100"; fi
if cen_MI<40: cal_MI:=substring (0,10) of decimal(num_MI);
else: num_MI:=cen_MI; cal_MI:=fdr(8)(cen_MI)&"*100"; fi
- if sw_aux_out>=1: proc_auxfile_out; fi
- if sw_rep_out=1: proc_report_out; fi
- if sw_mol_out>=1: proc_mol_out; fi
+ if (sw_aux_out>=1)and(cntM=1): proc_auxfile_out; fi
+ if (sw_rep_out=1)and(cntM=1): proc_report_out; fi
+ if (sw_mol_out>=1)and(cntM=1): proc_mol_out; fi
endgroup
enddef;
%=================================================================================================
@@ -1606,76 +1584,59 @@
enddef;
%=================================================================================================
def proc_mol_out=
- begingroup
- save chg_cnt,chg_atm,chg_chg;
- nA:=nB:=chg_cnt:=0;
message "["&decimal(char_num)&"]:"&inf_EN;
out_file_name:=out_file_mol;
- if sw_mol_out<=2:
- out_file_name:=out_file_mol;
- if sw_mol_out=1: proc_vdk; elseif sw_mol_out=2: proc_vtk; fi
+ %-V2000---------------------------------------------------------------------------------------
+ if sw_mol_out=1:
+ printf ""; printf " -MCFtoMOL- "&fixed_l(20)(info[1]); printf "";
+ printf fdr(3)(cntA)&fdr(3)(cntB)&" 0 0 0 0 0 0 0 0999 V2000";
+ for i=1 upto cntA:
+ printf fdr(10)(xpart(posA[i])/blen)& fdr(10)(ypart(posA[i])/blen)&fdr(10)(0)&" "&
+ fixed_l(2)(cut_paren(strD[numS[i]]))&" 0"&fdr(3)(bond_charge(chargeA[i]))&" 0 0";
+ endfor
+ for i=1 upto cntB:
+ if lineB[i]<>0:
+ printf fdr(3)(sB[i])&fdr(3)(eB[i])&fdr(3)(bond_type(lineB[i]))&
+ fdr(3)(bond_stereo(lineB[i]))&" 0 0";
+ fi
+ endfor
+ printf "M END";
+ %-V3000---------------------------------------------------------------------------------------
+ elseif sw_mol_out=2:
+ printf ""; printf " -MCFtoMOL- "&fixed_l(20)(info[1]); printf "";
+ printf " 0 0 0 0 0 999 V3000";
+ printf "M V30 BEGIN CTAB";
+ printf "M V30 COUNTS "&decimal(cntA)&" "&decimal(cntB)&" 0 0 0";
+ printf "M V30 BEGIN ATOM";
+ for i=1 upto cntA:
+ printf "M V30 "&decimal(i)&" "&cut_paren(strD[numS[i]])&" "&
+ decimal(xpart(posA[i])/blen)&" "&decimal(ypart(posA[i])/blen)&" 0 0"
+ if chargeA[i]<>0: &" CHG="&decimal(chargeA[i]) fi;
+ endfor
+ printf "M V30 END ATOM"; printf "M V30 BEGIN BOND";
+ for i=1 upto cntB:
+ if lineB[i]<>0:
+ printf "M V30 "&decimal(i)&" "&decimal(bond_type(lineB[i]))&
+ " "&decimal(sB[i])&" "&decimal(eB[i])
+ if bond_stereo(lineB[i])<>0: &" CFG="&decimal(bond_config(lineB[i])) fi;
+ fi
+ endfor
+ printf "M V30 END BOND"; printf "M V30 END CTAB"; printf "M END";
fi
- endgroup
enddef;
-%-V2000------------------------------------------------------------------------------------------
-def proc_vdk=
- printf ""; printf " -MCFtoMOL- "&fixed_l(20)(info[1]);
- printf "";
- printf fdr(3)(cntA)&fdr(3)(cntB)&" 0 0 0 0 0 0 0 0999 V2000";
- for i=1 upto cntA:
- printf fdr(10)(xpart(posA[i])/blen)& fdr(10)(ypart(posA[i])/blen)&
- fdr(10)(0)&" "&fixed_l(2)(cut_paren(strD[numS[i]]))&" 0 0 0 0";
- if chargeA[i]<>0: chg_atm[incr chg_cnt]:=i; chg_chg[chg_cnt]:=chargeA[i]; fi
- endfor
- for i=1 upto cntB:
- if lineB[i]<>0:
- proc_bond_class(lineB[i]);
- printf fdr(3)(sB[i])&fdr(3)(eB[i])&fdr(3)(nA)&fdr(3)(nB)&" 0 0";
- fi
- endfor
- if chg_cnt>0:
- printf "M CHG"&fdr(3)(chg_cnt)
- for i=1 upto chg_cnt: &fdr(4)(chg_atm[i])&fdr(4)(chg_chg[i]) endfor;
- fi
- printf "M END";
-enddef;
-%-V3000---------------------------------------------------------------------------------------
-def proc_vtk=
- printf ""; printf " -MCFtoMOL- "&fixed_l(20)(info[1]);
- printf "";
- printf " 0 0 0 0 0 999 V3000";
- printf "M V30 BEGIN CTAB";
- printf "M V30 COUNTS "&decimal(cntA)&" "&decimal(cntB)&" 0 0 0";
- printf "M V30 BEGIN ATOM";
- for i=1 upto cntA:
- printf "M V30 "&decimal(i)&" "&cut_paren(strD[numS[i]])&" "&
- decimal(xpart(posA[i])/blen)&" "&decimal(ypart(posA[i])/blen)&" 0 0"
- if chargeA[i]<>0: &" CHG="&decimal(chargeA[i]) fi;
- endfor
- printf "M V30 END ATOM";
- printf "M V30 BEGIN BOND";
- for i=1 upto cntB:
- if lineB[i]<>0:
- proc_bond_class(lineB[i]);
- printf "M V30 "&decimal(i)&" "&decimal(nA)&" "&decimal(sB[i])&" "&decimal(eB[i]);
- fi
- endfor
- printf "M V30 END BOND";
- printf "M V30 END CTAB";
- printf "M END";
-enddef;
%-------------------------------------------------------------------------------------------------
vardef fit_zero(expr n)=if n<=9: "00" elseif n<=99: "0" else: "" fi &decimal(n) enddef;
%-------------------------------------------------------------------------------------------------
-def proc_bond_class(expr n)=
- if (n=dl)or(n=dr)or(n=dm): nA:=2;
- ef n=tm: nA:=3;
- ef (n=wf)or(n=zb)or(n=bd): nB:=1;
- ef (n=zf)or(n=wb)or(n=dt): nB:=6;
- ef n=wv: nB:=4;
- else: nA:=1; nB:=0;
- fi
-enddef;
+vardef bond_type(expr n)=
+ if (n=dl)or(n=dr)or(n=dm)or(n=db)or(n=dl_)or(n=dr_)or(n=dm_): 2 ef n=tm: 3 else: 1 fi enddef;
+%-------------------------------------------------------------------------------------------------
+vardef bond_charge(expr n)= if n=2: 1 ef n=1: 3 ef n=-1: 5 ef n=-2: 6 else: 0 fi enddef;
+%-------------------------------------------------------------------------------------------------
+vardef bond_stereo(expr n)=
+ if (n=wf)or(n=zb)or(n=bd): 1 ef (n=zf)or(n=wb)or(n=dt): 6 ef n=wv: 4 else: 0 fi enddef;
+%-------------------------------------------------------------------------------------------------
+vardef bond_config(expr n)=
+ if (n=wf)or(n=zb)or(n=bd): 1 ef (n=zf)or(n=wb)or(n=dt): 3 ef n=wv: 2 else: 0 fi enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
vardef STa(expr ATOM,WT,MI)=
str_cnt:=str_cnt+1; tbl_cnt:=tbl_cnt+1; parts_cnt:=parts_cnt+1;
@@ -1717,10 +1678,10 @@
Ni:=STa("{Ni}",58.693, 57.93534241); O:= STa("O" ,15.9994, 15.99491461957);
P:= STa("P" ,30.973762, 30.97376199842); Pb:= STa("Pb" ,207.2, 205.974455);
Pd:=STa("Pd" ,106.4, 107.905075);
-S:= STa("S" ,32.065, 31.9720711744); Sb:= STa("Sb" ,121.75, 0.0);
+S:= STa("S" ,32.065, 31.9720711744); Sb:= STa("Sb" ,121.75, 120.90381);
Se:=STa("{Se}",78.971, 79.9165218); Si:=STa("{Si}",28.0855, 27.97692653465);
Sn:=STa("{Sn}",118.71, 119.90220163); Ti:=STa("{Ti}",47.867, 47.94794198);
-U:= STa("U", 238.0289, 238.05079); V:= STa("V", 50.9415, 0.0);
+U:= STa("U", 238.0289, 238.05079); V:= STa("V", 50.9415, 50.943957);
W:= STa("W", 183.85, 181.948225); Zn:=STa("{Zn}",65.409, 63.92914201);
tbl_atom_end:=tbl_cnt;
%-------------------------------------------------------------------------------------------------
@@ -1730,23 +1691,16 @@
SO2H:=STb("S{O_2_}H")(S,O,O,H); SO3H:=STb("S{O_3_}H")(S,O,O,O,H);
ONa:=STb("O{Na}")(O,Na); SO3Na:=STb("S{O_3_}{Na}")(S,O,O,O,Na);
%-------------------------------------------------------------------------------------------------
-str_plus:=str_cnt;
-N[1]:=STb("{N^+^}")(N); H[1]:=STb("{H^+^}")(H); Na[1]:=STb("{Na^+^}")(Na); K[1]:=STb("{K^+^}")(K);
-NH3[1]:= STb("{N^+^}{H_3_}")(N,H,H,H); NH4[1]:= STb("{N^+^}{H_4_}")(N,H,H,H,H);
-S[1]:= STb("{S^+^}")(S);
-str_minus:=str_cnt;
-O[-1]:=STb("{O^-^}")(O); COO[-1]:=STb("COO^-^")(C,O,O); SO3[-1]:=STb("S{O_3_}^-^")(S,O,O,O);
-Cl[-1]:=STb("{Cl^-^}")(Cl); Br[-1]:=STb("{Br^-^}")(Br); I[-1]:=STb("{I^-^}")(I);
-%-------------------------------------------------------------------------------------------------
-str_minus_end:=str_cnt;
tbl_group_end:=tbl_cnt;
parts_atom_end:=parts_cnt;
%=================================================================================================
-for i==3 upto 20: ?[i]:='(|<<,(_get_len,_ring_len),<((-180 DIV i)-90)
- for j==2 upto i:: ,(360 DIV i) endfor,(_cyc_sB,1-i),>>|); endfor
+for i==3 upto 20: ?[i]:='((_com,_len_ss),(_get_len,_ring_len),<((-180 DIV i)-90)
+ for j==2 upto i:: ,(360 DIV i) endfor,(_cyc_sB,1-i),(_com,_len_ee)); endfor
Ph:=Ph1:='(?6,-2=dl,-4=dl,-6=dl); Ph2:='(?6,-1=dl,-3=dl,-5=dl);
!:=!1:='((_mk_bond,_arg_ang)); !!:='(!~db); !!!:='(!~tm);
-for i==2 upto 20: ![i]:='(|<<,(_get_len,_tmp_len),! for j==2 upto i::,! endfor ,>>|); endfor
+for i==2 upto 20:
+ ![i]:='((_com,_len_ss),(_get_len,_tmp_len),! for j==2 upto i::,! endfor ,(_com,_len_ee));
+endfor
Me:='(); Et:='(!); iPr:=?!:='(/_,!); tBu:=??!:='(/_,/_^60,60); !?!:='(!,?!); !??!:='(!,??!);
%-------------------------------------------------------------------------------------------------
NH:='(N,/H~nl); N!:='(N,/_); N!2:='(N,/!); SO:='(S,//O); SOO:='(S,//O^-35,//O^35);
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