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authorKarl Berry <karl@freefriends.org>2021-01-03 22:29:20 +0000
committerKarl Berry <karl@freefriends.org>2021-01-03 22:29:20 +0000
commit6e95eb9f5ffa8d677a43a498ee09248674790abc (patch)
treed3a44b77349ddff1654a2fa1f1efe78984a29253
parent044381dbe44969b9b093562cb26d8385ac635cb9 (diff)
mcf2graph (3jan21)
git-svn-id: svn://tug.org/texlive/trunk@57310 c570f23f-e606-0410-a88d-b1316a301751
Diffstat
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG16
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/README2
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf628
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdfbin306181 -> 527360 bytes
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex7
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf46
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdfbin596528 -> 597299 bytes
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex78
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdfbin201510 -> 201986 bytes
-rw-r--r--Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex40
-rw-r--r--Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf141
11 files changed, 669 insertions, 289 deletions
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
index 4dcbe73f9ad..919160a9ce1 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/CHANGELOG
@@ -1,7 +1,19 @@
*******************************************************************************
- Changelog of mcf2graph software package by Akira Yamaji 2020-12-12
+ Changelog of mcf2graph software package by Akira Yamaji 2021-01-03
*******************************************************************************
-[ver. 4.54 / 2022-12-12]
+[ver. 4.55 / 2021-01-03]
+ -fix bug in molecular weight calculation
+ -fix bug in charged atom calculation
+ -add commands
+ ?! : /_,!
+ ?? : /_^35,/_-35
+ /?! : isopropyl
+ /??! : tert-butyl
+ -change syntax
+ /N!_ => /N?! : dimethylamino
+ -update MCF manual,example
+
+[ver. 4.54 / 2020-12-12]
-fix bug in report output
-update MCF manual,example
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/README b/Master/texmf-dist/doc/metapost/mcf2graph/README
index 2b8ac639e08..f44677ee943 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/README
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/README
@@ -1,7 +1,7 @@
********************************************************************************
mcf2graph : Convert Molecular Coding Format to graphics with METAFONT/METAPOST
Author : Akira Yamaji
- version : 4.54 2020-12-12
+ version : 4.55 2021-01-03
E-mail : mcf2graph@gmail.com
Located at : http://www.ctan.org/pkg/mcf2graph
********************************************************************************
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
index cc0dba4b77b..f91483eb728 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_exa_soc.mf
@@ -1,15 +1,15 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2020.12.12
+% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2021.01.03
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %%% it must be version 4.54 or later
-message "mcf_exa_soc 2020.12.12";
+input mcf2graph.mf; %%% it must be version 4.55 or later
+message "mcf_exa_soc 2021.01.03";
message "";
%-------------------------------------------------------------------------
-fsize:=(33mm,24mm);
+fsize:=(35mm,24mm);
max_blength:=4.5mm;
%-------------------------------------------------------------------------
%%%%sw_aux_out:=1;
-%%%%sw_fframe:=4;
+%%%%sw_fframe:=1;
%%%%sw_aframe:=1;
%%%%sw_mframe:=1;
%%%%sw_expand:=1;
@@ -28,14 +28,326 @@ tag1:="F"; tag2:="C"; tag3:="fm"; tag4:="mw"; tag5:="EN"; tag6:="MW";
%%%% draw(0,0)--(w,0)--(w,h)--(0,h)--cycle;
%%%% for i=nA step nA until w: draw(i,0)--(i,h); endfor
%%%% for i=nA step nA until h: draw(0,i)--(w,i); endfor );
+%---------------------------------------------------------------------------
+%%%%sw_calc:=1;
+%%%%ext(defaultfont:="uhvr8r"; defaultscale:=.3;
+%%%% label.lrt(decimal(char_num)&":"&inf_EN&" MW="&cal_MW
+%%%% if inf_MW<>"-": &"("& decimal(num_MW-scantokens(inf_MW))&")"
+%%%% else: &"(-)" fi ,(-2bp,1.5bp));)
+%***********************************************************************
+beginfont("EN:Adenine","MW:135.13")
+ MC(<30,?6,3=?5,{1,3,5,9}=dl,{2,6,9}:N,5:/NH2,7:NH)
+endfont
+%***********************************************************************
+beginfont("EN:Guanine","MW:151.13")
+ MC(<30,?6,3=?5,{1,3,9}=dl,{2,9}:N,{6,7}:NH,5://O,1:/NH2)
+endfont
+%***********************************************************************
+beginfont("EN:Cytosine","MW:111.10")
+ MC(<30,?6,{4,6}=dl,4:N,3://O,2:NH,5:/NH2)
+endfont
+%***********************************************************************
+beginfont("EN:Thymine","MW:126.11")
+ MC(<30,?6,3=dl,{2,6}:NH,{1,5}://O,4:/_)
+endfont
+%***************************************************************************
+beginfont("EN:Uracil","MW:112.09")
+ MC(<30,?6,6=dl,{3,5}://O,{2,4}:NH)
+endfont
+%***************************************************************************
+beginfont("EN:Geraniol","MW:154.25")
+ MC(<30,!8,OH,{2,6}=dr,{2,6}:/_)
+endfont
+%***************************************************************************
+beginfont("EN:Limonene","MW:136.24")
+ MC(<30,?6,2=dl,2:/_,5:*\,/_,!!)
+endfont
+%***************************************************************************
+beginfont("EN:l-Menthol","MW:156.27")
+ MC(<30,?6,2:/*?!,5:*/_,3:*/OH)
+endfont
+%***************************************************************************
+beginfont("EN:Vanillin","MW:152.15")
+ MC(<30,Ph,2:/OH,3:/O!,5:/CHO)
+endfont
+%***************************************************************************
+beginfont("EN:Allicin","MW:162.28")
+ MC(<-30,!!,!2,SO,!,S,!2,!!)
+endfont
+%***************************************************************************
+beginfont("EN:Stearic acid","MW:284.48")
+ MC(<30,!17,COOH)
+endfont
+%***************************************************************************
+beginfont("EN:Linoleic acid","MW:280.45")
+ MC(<30,!5,-30,-30,!,-30,-30,!7,COOH,{6,9}=dr)
+endfont
+%***************************************************************************
+beginfont("EN:Sphingosine","MW:299.50")
+ MC(<30,!18,OH,14=dr,-3:*/OH,-2:/*NH2)
+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:/_)
+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}:/_,
+ ?6,-6=dl,-5:/_,-1:??)
+endfont
+%***************************************************************************
+beginfont("EN:Adrenalin","MW:183.21")
+ MC(<30,Ph,{1,6}:/OH,4:\,*/OH,!2,NH,!)
+endfont
+%***************************************************************************
+beginfont("EN:Caffeine","MW:194.194")
+ MC(<30,?6,3=dl,{1,5}://O,-4=?5,-3=dl,7:N,{2,6,9}:N!)
+endfont
+%***************************************************************************
+beginfont("EN:Nicotine","MW:162.23");
+ MC(<30,Ph,2:N,4:\,?5,8:N!)
+endfont;
+%**************************************************************************
+beginfont("EN:Capsaicin","MW:305.418")
+ MC(<30,Ph,1:/OH,6:/O!,4:\,!,NH,!,//O,!7,?!,-3=d)
+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])
+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:#,
+ 2:/COOH,7://_,13:*/OH,8:/*OH,14:*/_,{1,4}:*/H^60)
+endfont;
+%**************************************************************************
+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,?!)
+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)
+endfont
+%***************************************************************************
+beginfont("EN:Resveratrol","MW:228.24")
+ MC(<30,Ph,4:\,!!,!,Ph,{2,6,-3}:/OH)
+endfont
+%***************************************************************************
+beginfont("EN:Glutathione","MW:307.33")
+ MC(<-30,COOH,!,/*NH2,!3,//O,!,NH,!,*/!SH,!,//O,!,NH,!2,COOH)
+endfont
+%***************************************************************************
+beginfont("EN:Hexaphenylbenzene","MW:534.6876")
+ MC(<30,Ph,{1,2,3,4,5,6}:/Ph)
+endfont
+%***************************************************************************
+beginfont("EN:Kekulene","MW:600.7")
+ MC(<30,?6,{2,-3,-2,-3,-2,-3,-2,-3,-2,-3}=?6,|=1,4:\,-1:#,-3:\,5:#,=|,
+ {2,15,55}=dr,
+ {6,8,10,13,18,20,23,27,29,31,33,37,39,41,43,47,49,51,53,57,60}=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:#)
+endfont
+%***************************************************************************
+beginfont("EN:Melamine","MW:126.12")
+ MC(<30,Ph,{2,4,6}:N,{1,3,5}:/NH2)
+endfont
+%***************************************************************************
+beginfont("EN:Sudan red 1","MW:248.28")
+ MC(<30,Ph,1=Ph,4:/OH,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])
+endfont
+%***************************************************************************
+beginfont("EN:Disperse violet 1","MW:238.25")
+ MC(<30,Ph,3=?6,-3=dr,9=Ph,{7,10}://O,{-1,-4}:/NH2)
+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)
+endfont
+%***************************************************************************
+beginfont("EN:Mordant red 11","MW:240.22")
+ MC(<30,Ph,3=?6,-3=dr,9=Ph,{7,10}://O,{-1,-2}:/OH)
+endfont
+%***************************************************************************
+beginfont("EN:Atrazine","MW:215.7")
+ MC(<30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2,3:/NH!?!)
+endfont
+%***************************************************************************
+beginfont("EN:BHC","MW:290.83")
+ MC(<30,?6`1.2,{1,3,4,6}:*/Cl,{2,5}:/*Cl)
+endfont
+%***************************************************************************
+beginfont("EN:pp-DDT","MW:354.49")
+ MC(<30,Ph,6:/Cl,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,
+ {1,2,5,6,12^-210,12^-150}:/Cl)
+endfont
+%***************************************************************************
+beginfont("EN:Bromacil","MW:261.119")
+MC(<30,?6,6=dl,3:N,1:/Br,{2,4}://O,5:NH,6:/_,3:\,/_,!2)
+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)
+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)
+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:/_)
+endfont
+%***************************************************************************
+beginfont("EN:Carboxin","MW:235.301")
+MC(<30,?6,3=dl,2:S,5:O,4:/_,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)
+endfont
+%***************************************************************************
+beginfont("EN:Ethofenprox","MW:376.5")
+MC(<30,Ph,5:\,O,!,Ph,10:\,O,!3,??,!,Ph,-3:/O!2)
+endfont
+%***************************************************************************
+beginfont("EN:Halfenprox","MW:477.4")
+ MC(<30,Ph,6:\,O,!,/F^35,/F^-35,!,Br,3:\,!,??,!,O,!,!,Ph,-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])
+endfont
+%***************************************************************************
+beginfont("EN:Picolinafen","MW:376.331")
+ MC(<30,Ph,5:/CF3,3:\,O,!,|,Ph,2:N,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)
+endfont
+%***********************************************************************
+beginfont("EN:Quitozene","MW:295.3")
+ MC(<30,Ph,{1,2,3,4,6}:/Cl,5:/NO2)
+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)
+endfont
+%***************************************************************************
+beginfont("EN:Bifenox","MW:342.14")
+ MC(<30,Ph,{4,6}:/Cl,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)
+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)
+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)
+endfont
+%***************************************************************************
+beginfont("EN:Chlorsulron","MW:380.648")
+ MC(<30,Ph,6:/NH2,1:\,SOO,!,NH2,3:\,SOO,!,NH2,4:\,/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:/!)
+endfont
+%***************************************************************************
+beginfont("EN:Fenitrothion","MW:277.23")
+ MC(<-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,3:/_,2:/NO2)
+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)
+endfont
+%***************************************************************************
+beginfont("EN:Flumequine","MW:261.225")
+ MC(<30,Ph,3=?6,(2,7)=?6[4],9=dl,7:N,6:/F,9:/COOH,10://O,13:/_)
+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)
+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))
endfont
+%***********************************************************************
+beginfont("EN:Kresoxim-Methyl","MW:313.348")
+ MC(<30,Ph,3:\,/COO!,!~dr,N,!,O,!,4:\,!,O,!,Ph,-1:/_)
+endfont
+%***************************************************************************
+beginfont("EN:Nalidixic acid","MW:232.239")
+ MC(<30,Ph,3=?6,9=dl,5:N,6:/_,7://O,8:/COOH,10:N!2)
+endfont
+%***********************************************************************
+beginfont("EN:Oryzalin","MW:346.4")
+ MC(<30,Ph,{1,3}:/NO2,5:\,SOO,!,NH2,2:\,/!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:/??!)
+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)
+endfont
+%***********************************************************************
+beginfont("EN:Oxyfluorfen","MW:361.701")
+MC(<30,Ph,6:/CF3,4:/Cl,3:\,O,!,Ph,-3:/NO2,-4:\,O,!2)
+endfont
+%***************************************************************************
+beginfont("EN:Sulfadimidine","MW:278.33")
+ MC(<30,Ph,1:/NH2,4:\,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:/_)
+endfont
+%***************************************************************************
+beginfont("EN:Sulfadoxine","MW:310.328")
+ MC(<30,Ph,1:/NH2,4:\,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:/_)
+endfont
%***************************************************************************
beginfont("EN:Thiamethoxam","MW:291.71")
- MC(<30,?6,{4,6}:N,2:O,6:/_,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),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)
endfont
%***************************************************************************
beginfont("EN:Pyridaphenthion","MW:340.334")
@@ -48,12 +360,11 @@ beginfont("EN:Permethrin","MW:391.288")
endfont
%***************************************************************************
beginfont("EN:Isoprothiolane","MW:290.392")
- MC(<-30,!,/_,!,O,!,//O,!,//'(?5,2:S,5:S),!,//O,!,O,!,/_,!)
+ MC(<-30,!,?!,O,!,//O,!,//'(?5,2:S,5:S),!,//O,!,O,!,?!)
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,||,
+ 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:#)
endfont
%***************************************************************************
@@ -63,65 +374,98 @@ beginfont("EN:Tetraconazole","MW:372.145")
endfont
%***************************************************************************
beginfont("EN:Endosulfan","MW:406.904");
- MC(<26,?7,7=?6[13],11:@,208~wf`1.45,8~wb:#,10=d,{3,5}:O,4:S,4://O,
+ MC(<26,?7,7=?6[13],11:@,208~wf`1.45,8~wb:#,10=dl,{3,5}:O,4:S,4://O,
{8,9,10,11,12^-210,12^-150}:/Cl)
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)
+endfont
%***************************************************************************
beginfont("EN:Oxadiargyl","MW:341.19")
- MC(<30,Ph,{1,3}:/Cl,6:/'(O,!2,!!!),4:\,|,?5,2=d,{1,2}:N,4:O,5://O,-3:/tBu)
+ MC(<30,Ph,{1,3}:/Cl,6:/'(O,!2,!!!),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:\,/_^35,/_^-35,!,|,Ph,{3,5}:/Cl)
+ MC(<30,?6,6=dl,4:N,2:O,1:/_,5://O,6:/Ph,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!)
+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)
+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:*/_)
+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!)
+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:/_)
+endfont
+%***************************************************************************
+beginfont("EN:Ormetoprim","MW:274.324")
+ MC(<30,Ph,{1,5}:N,{2,6}:/NH2,3:\,!,|,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,{6^35,6^-35}:/_,
+ 3^45:/*H,1://O^15,5:/*COOH^-18,6:??,
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,{6^35,6^-35}:/_,
+ 3^45:/*H,1://O^15,5:/*COOH^-18,6:??,
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,{6^35,6^-35}:/_,
+ 3^45:/*H,1://O^15,5:/*COOH^-18,6:??,
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,{6^35,6^-35}:/_,
+ 3^45:/*H,1://O^15,5:/*COOH^-18,6:??,
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,{6^35,6^-35}:/_,
+ 3^45:/*H,1://O^15,5:/*COOH^-18,6:??,
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,{6^35,6^-35}:/_,
+ 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)
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,{6^35,6^-35}:/_,
+ 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)
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,{6^35,6^-35}:/_,
+ 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)
endfont
@@ -132,11 +476,11 @@ beginfont("EN:Cefalexin","MW:347.3889")
4:*\^15,NH,!,//O,!,*/NH2,!,Ph)
endfont
%***************************************************************************
-beginfont("EN:Cefalonium","MW:459.5107")
+beginfont("EN:Cefalonium","MW:458.5107")
MC(<45,?4,-3=?6,-4=dl,2:N,8:S,
- 3^45:/*H,1://O^15,5:/*COOH,
+ 3^45:/*H,1://O^15,5:/*COO[-1],
4:*\^15,NH,!,//O,!2,?5,{-1,-3}=dl,-4:S,
- 6:\,!,|,Ph,1:N,4:\,//O,!,NH2)
+ 6:\,!,|,Ph,1:N,1:&"+"^180,4:\,//O,!,NH2)
endfont
%***************************************************************************
beginfont("EN:Cefazorin","MW:454.51")
@@ -146,11 +490,11 @@ beginfont("EN:Cefazorin","MW:454.51")
6:\,!,S,!,?5,{-3,-5}=dl,-1:S,-2:/_,{-3,-4}:N)
endfont
%***************************************************************************
-beginfont("EN:Cefquinome","MW:529.6")
+beginfont("EN:Cefquinome","MW:528.6")
MC(<45,?4,-3=?6,-4=dl,2:N,8:S,
- 3^45:/*H,1://O^15,5:/*COOH,
+ 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)
+ 6:\,!,Ph,-2=?6,-10:N,-10:&"+"^180)
endfont
%***************************************************************************
beginfont("EN:Ceftiofur","MW:523.5626")
@@ -205,14 +549,6 @@ beginfont("EN:Fradiomycin","MW:614.644")
-2:\*^-24,O,-60~zb,?6,-5:O,-1:/*NH2,-2:*/OH,-3:/*OH,-4:/*!NH2>60)
endfont
%***************************************************************************
-beginfont("EN:Neospiramycin","MW:698.9")
- MC(<-90,|=1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,1:#,=|,
- {12,14}=dl,2:O,1:/*_,5:/*OH,3://O,10:/*_,6:/*O!>vt,
- -6:\*,O,!~wb,?6`.7,-5:O,-3:/*N!_,-4:*/_,
- 7:\*,O,0~wb,?6`.7,-5:O,-2:*/N!_,-1:/*OH,-4:*/_,-3:/*OH,
- 8:\*,!,!!,O)
-endfont
-%***************************************************************************
beginfont("EN:Streptmycin","MW:581.574")
MC(<54,?5,3:O,4:/*_,5:/OH^35,
1:\*,O,-24~wb,?6,-5:O,
@@ -222,20 +558,54 @@ beginfont("EN:Streptmycin","MW:581.574")
19:*\,NH,!,//NH,!,NH2)
endfont
%***************************************************************************
+beginfont("EN:Neospiramycin","MW:698.9")
+ MC(<-90,|=1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,1:#,=|,
+ {12,14}=dl,2:O,1:/*_,5:/*OH,3://O,10:/*_,6:/*O!>vt,
+ -6:\*,O,!~wb,?6`.7,-5:O,-3:/*N?!,-4:*/_,
+ 7:\*,O,0~wb,?6`.7,-5:O,-2:*/N?!,-1:/*OH,-4:*/_,-3:/*OH,
+ 8:\*,!,!!,O)
+endfont
+%***************************************************************************
+beginfont("EN:Emamectine","MW:886.133")
+ MC(<24,?6,6=?5,3=dl,9:O,2:*/OH,3:/_,6:/*OH^-60,
+ 5:@,|=1.04,6,//O,-60,O,60~wb,60,-60,60~wf,60,-60,60,60,60,-60,60,=|,7:#,
+ {-1,-3,-7}=dl,(-11,-10)=?6[4],-2:@,?6,-6=wf,-1=zb,-5=dl,
+ {-1,-6}:O,-3:*/_,-2:\,*/_,!2,
+ 17:/_,19:/*_,18:\,O,!,?6`.8,-1:O,-2:*/_,-4:*/O!,
+ -3:\,O,60,?6`.8,-5:O,-4:*/_,-3:/*NH!,-2:*/O!)
+endfont
+%***************************************************************************
+beginfont("EN:Spinosad","MW:731.968")
+ 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!,
+ 8~wf:/Me,5^-65~wf:/H,
+ 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:#,=|,
{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:*/_,
+ -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],=|,
+ {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:/*_)
+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:#,=|,
{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:*/_,
+ 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
@@ -244,38 +614,35 @@ 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:#,=|,
{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:*/_,
+ 7:\*,O,0,?6`.7,-5:O,-2:*/N?!,{-1,-3}:/*OH,-4:*/_,
8:\*,!2,?6`.7,-6:N,{-2,-4}:*/_)
endfont
%***************************************************************************
-beginfont("EN:Chlortracyclin","MW:478.88")
+beginfont("EN:Chlortetracyclin","MW:478.88")
MC(<30,Ph,{-4,-3,-3}=?6,{16,19}=dl,{10,18}://O,7:*/_^-35,2:/Cl,
- {5,7~zf^35,13~wf^60,14,16}:/OH,15:*/N!_,17:\,//O,!,NH2
+ {5,7~zf^35,13~wf^60,14,16}:/OH,15:*/N?!,17:/CONH2
)
endfont
%***************************************************************************
beginfont("EN:Oxytetracyclin","MW:460.434")
MC(<30,Ph,{-4,-3,-3}=?6,{16,19}=dl,{10,18}://O,7:*/_^-35,11:*/OH,
- {5,7~zf^35,13~wf^60,14,16}:/OH,15:*/N!_,17:\,//O,!,NH2
- )
+ {5,7~zf^35,13~wf^60,14,16}:/OH,15:*/N?!,17:/CONH2)
endfont
%***************************************************************************
beginfont("EN:Tetracyclin","MW:444.435")
MC(<30,Ph,{-4,-3,-3}=?6,{16,19}=dl,{10,18}://O,7:*/_^-35,
- {5,7~zf^35,13~wf^60,14,16}:/OH,15:*/N!_,17:\,//O,!,NH2
- )
+ {5,7~zf^35,13~wf^60,14,16}:/OH,15:*/N?!,17:/CONH2)
endfont
%***************************************************************************
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?!,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,/!,60,-60)
+ {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)
endfont
%***************************************************************************
beginfont("EN:Rifampicin","MW:822.94")
@@ -284,7 +651,12 @@ beginfont("EN:Rifampicin","MW:822.94")
|=1,-2:\,NH,60,//O,-60,/_,60~dl,60,60~dl,-60,
*/_,60,/*OH,-60,/*_,60,/*OH,60,*/_^30,-60,
60,/*_^30,-53,66,-53~dl,66`1.2,O,=|,$8:#,
- -4:/*O!,-6:@,-30,O,!,//O,!,$11:\,!!,N,!,|,?6,{1,4}:N,4:/_)
+ -4:/*O!,-6:@,-30,O,!,//O,!,$11:\,!!,N,!,|,?6,1:N,4:N!)
+endfont
+%***************************************************************************
+beginfont("EN:Trenbolone","MW:270.37")
+ MC(<30,?6,{3,10}=?6,13=?5,{2,11,15}=dl,
+ 1://O,12:*/_^60,-1:/*OH,9:*/H^60,11:/*H^-60)
endfont
%***************************************************************************
beginfont("EN:Luciferin","MW:280.33")
@@ -293,46 +665,11 @@ endfont
%***************************************************************************
beginfont("EN:Chlorophyll a","MW:893.509")
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:#,
+ -2:\,54~dl,|,?5,2=dl,5:N,-2:\~dl,54,|,?5,5=dl,5:N,-2:\~dl,$5:#,
-1:@,24,/*COO!^15,72,//O,$1:#,=|,||,
{2,9,15,20~zf}:/_,8:/!,14:\,!!,
4:\`1.45,Mg,17:#,-1:@,11~vb:#,-1:@,23~vb:#,
- 21:@,-6~wf,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_
- )
-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:#,
- 2:/COOH,7://_,13:*/OH,8:/*OH,14:*/_,{1,4}:*/H^60)
-endfont;
-%**************************************************************************
-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,/_,!)
-endfont
-%***************************************************************************
-beginfont("EN:Lycorine","MW:287.315")
- MC(<30,Ph,-4=?6,-2=?6,6=?5,(9,12)=?5[3],13=dl,8:N,{15,17}:O,
- 9:/*H^180,10:*/H^60,13:*/OH,14:/*OH)
-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,
- {5~zf^-15,7,9^-75,12,13~zf}:/OH,{2,6^180}:NH)
-endfont
-%***************************************************************************
-beginfont("EN:beta-Carotene","MW:536.888")
- MC(<30,?6,3=dl,{3,5^35,5^-35}:/_,
- 4:\,|,!18,{1,3,5,7,9,11,13,15,17}=dr,{3,7,12,16}:/_,
- |,?6,6=dl,{6,2^35,2^-35}:/_)
-endfont
-%**************************************************************************
-beginfont("EN:alfa-Tocopherol","MW:430.717")
- MC(<30,Ph,3=?6,7:O,{1,2,5}:/_,8:/*_^60,6:/OH,8:\,|,!12,{4,8}:/*_,12:/_)
+ 21:@,-6~wf,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_)
endfont
%**************************************************************************
beginfont("EN:Quercetin","MW:302.24")
@@ -342,7 +679,7 @@ endfont
beginfont("EN:Limonin","MW:470.518")
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^60,18^35,18^-35}:/_,{1^60,5^180,16^60}:/*H,
+ {4~wf^60,8~zf^60}:/_,18:??,{1^60,5^180,16^60}:/*H,
14:\*,|,?5,{1,4}=dl,3:O)
endfont
%**************************************************************************
@@ -352,27 +689,12 @@ beginfont("EN:Cromolyn","MW:468.37")
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=d,2:NH,-6^-60:*/H,|,-2=?6,{2,4}=dl,{-2,-3}:/O!)
-endfont
-%***************************************************************************
-beginfont("EN:Colchicine","MW:399.443")
- MC(<30,Ph,{1,2,6}:/O!,-4=?7,-5=?7,{-1,-4,-6}=dl,-2://O,-3:/O!,
- 9:\,NH,!,//O,!)
-endfont
-%***************************************************************************
-beginfont("EN:Caffeine","MW:194.194")
- MC(<30,?6,3=d,{2,6}:N,{2,6}:/_,{1,5}://O,|,-4=?5,2=dl,{1,3}:N,3:/_)
+ 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!)
endfont
%**************************************************************************
beginfont("EN:Acronycine","MW:321.376")
- MC(<30,Ph,|,-4=?6,1:N,4://O,,1:/_,-3=Ph2,-1:/O!,
- |,-4=?6,2=d,4:O,-2^-35:/_,-2^35:/_)
-endfont
-%***************************************************************************
-beginfont("EN:Ibotenic acid","MW:158.113")
- MC(<18,?5,4=d,3:O,2:NH,1://O,4:@,-24,/NH2,!,COOH)
+ MC(<30,Ph,|,-4=?6,1:N!,4://O,-3=Ph2,-1:/O!,|,-4=?6,2=dl,4:O,3:??)
endfont
%**************************************************************************
beginfont("EN:Piperine","MW:285.343")
@@ -380,18 +702,18 @@ beginfont("EN:Piperine","MW:285.343")
endfont
%***************************************************************************
beginfont("EN:Febrifugine","MW:301.346")
- MC(<30,Ph,|,-4=?6,2=d,{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,$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=?5,1:N,
- $6:/NH2,|,-3=?5,|,-2=?3,-1=wb,-2=wf,-1:NH,
- $8:/*O!^35,$9:@,17.9`1,!,O,!,//O,!,NH2)
+ 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)
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");
@@ -409,12 +731,7 @@ 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:*\,//O,!,O,!)
-endfont;
-%***************************************************************************
-beginfont("EN:Nicotine","MW:162.23");
- MC(<30,Ph,2:N,4:\,|,?5,2:N,2:/_)
+ 20:*\,O,!,//O,!,Ph,{-2,-3,-4}:/O!,{1,19~zf>rl}:/O!,18:*/COO!>lr)
endfont;
%***************************************************************************
beginfont("EN:Rotenone","MW:394.423");
@@ -423,28 +740,24 @@ beginfont("EN:Rotenone","MW:394.423");
endfont;
%***************************************************************************
beginfont("EN:Pyrethrin I","MW:328.452");
- MC(<30,?3,{3^35~wf,3^-35~zf}:/_,1:*\,!!,iPr,
- 2:\*,//O,!,O,-36~zb,|,?5,-2=d,-1:/_,-3://O,-2:\,!4,{-1,-3}=dl)
-endfont;
-%***************************************************************************
-beginfont("EN:Erythromycin","MW:733.937");
-MC(<30,|=1,<-120,60,60,60,-60,60,60,-60,60,60,60,-60,60,60,=|,1:#,
- 14:O,13:/*!,{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!_)
+ 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)
endfont;
+%***********************************************************************
+beginfont("EN:Oseltamivir","MW:312.40")
+ MC(<30,?6,3=dl,6:*/NH2,1:\*,NH,!,//O,!,2:*\,!,/!,!2,4:\,//O,!,O,!2)
+endfont
%**************************************************************************
beginfont("EN:Paclitaxel","MW:853.918")
- MC(?6,5=d,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,60~wf,NH,-60,//O,60,Ph,
- $7:\*,O,-45,//O,60,Ph,$11:*\,O,-60,//O,60,$12:\*^-15,O,60,//O,-60)
+ MC(?6,5=dl,3:@,|=1,36,45,45,45,45,=|,5:#,-4=?6,-4=?4,-1=wb,-3=wf,-1:O,
+ 4:??,6:/_,{3^-60,15}:*/OH,8:/*H^-60,9:*/_^60,10://O,
+ 1:\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph,
+ 7:\*,O,-45,//O,60,Ph,11:*/OCO!>rl,12:/*OCO!^-15>lr)
endfont
%**************************************************************************
beginfont("EN:Mevastatin","MW:390.52")
- MC(<30,?6,2=d,4:*/H^60,|,-4=?6,2=d,$9:*/_,
- $10:*\,!,60~wb,|,?6,6:O,-2://O,-4:/*OH,$5:\*,O,60,//O,!,*/_,!2)
+ 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)
endfont
%***************************************************************************
beginfont("EN:Sesamine","MW:354.35")
@@ -453,12 +766,8 @@ endfont
%**************************************************************************
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:#,
- 15=d,6:/OH,8^180:*/H,12:/*OH)
-endfont
-%**************************************************************************
-beginfont("EN:Capsaicin","MW:305.418")
- MC(<30,Ph,1:/OH,6:/O!,4:\,!,NH,!,//O,|,!8,-3=d,-1:/_)
+ 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")
@@ -468,7 +777,46 @@ 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`1.1,6:*\^190`1.25,N!,3~wb:#,$3:/!OH~wv)
+endfont
+%***************************************************************************
+beginfont("EN:Colchicine","MW:399.443")
+ MC(<30,Ph,{1,2,6}:/O!,-4=?7,-5=?7,{-1,-4,-6}=dl,-2://O,-3:/O!,9:/NHCO!)
+endfont
+%***************************************************************************
+beginfont("EN:Lycorine","MW:287.315")
+ MC(<30,Ph,-4=?6,-2=?6,6=?5,(9,12)=?5[3],13=dl,8:N,{15,17}:O,
+ 9:/*H^180,10:*/H^60,13:*/OH,14:/*OH)
+endfont
+%***************************************************************************
+beginfont("EN:Ibotenic acid","MW:158.113")
+ MC(<18,?5,4=dl,3:O,2:NH,1://O,4:@,-24,/NH2,!,COOH)
+endfont
+%***************************************************************************
+beginfont("EN:illudin S","MW:264.3")
+ MC(<30,?6,3=?5,6:**?3,{4,7}=dl,2://O,5:/_,
+ {1^35,8^35}:*/_,1:/*OH^-35,9:*/OH,8:/*!OH^-35)
+endfont
+%***************************************************************************
+beginfont("EN:Muscarine","MW:174.26")
+ MC(<18,?5,2:O,1:*/_,5:/*OH,3:*\,48,N,??,!,-1:&"+"^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?!)
+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,
+ {5~zf^-15,7,9^-75,12,13~zf}:/OH,{2,6^180}:NH)
+endfont
+%***************************************************************************
+beginfont("EN:Aflatoxin B1","MW:312.27")
+ MC(<30,Ph,6=?6,-2=?5,4=?5,-2=?5,{-2,10}=dl,{7,14,17}:O,
+ 2:/O!,{8,11}://O,{15^-54,16^54}:*/H)
endfont
%***************************************************************************
bye
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
index 80a8a5343d8..b0dbe23357c 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.pdf
Binary files differ
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
index fcda26a9b84..c09fbd17f2c 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_example.tex
@@ -75,10 +75,3 @@
%------------------------------------------------------------------------
\end{document}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-tnum=5 \\ \tnum=0 \fi%
-\fi%
-\ifCONT@ \repeat%
-\closein\@auxf%
-%------------------------------------------------------------------------
-\end{document}
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
index 3379b252225..aca042c93dc 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_man_soc.mf
@@ -1,8 +1,8 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2020.12.12
+% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2021.01.03
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-input mcf2graph.mf; %% it must be version 4.54 or later
-message "mcf_man_soc 2020.12.12"; message "";
+input mcf2graph.mf; %% it must be version 4.55 or later
+message "mcf_man_soc 2021.01.03"; message "";
%------------------------------------------------------------------------
sw_mframe:=0;
sw_expand:=0;
@@ -22,11 +22,11 @@ beginfont("EN:L-Alanine")
endfont
%***********************************************************************
beginfont("EN:L-Valine")
- MC(<30,NH2,!~wb,/iPr,!,COOH)
+ MC(<30,NH2,!~wb,/!?!,!,COOH)
endfont
%***********************************************************************
beginfont("EN:L-Leucine")
- MC(<30,NH2,!~wb,/!iPr,!,COOH)
+ MC(<30,NH2,!~wb,/!?!,!,COOH)
endfont
%***********************************************************************
beginfont("EN:L-Isoleucine")
@@ -46,7 +46,7 @@ beginfont("EN:L-Cysteine")
endfont
%***********************************************************************
beginfont("EN:L-Methionine")
- MC(<30,NH2,!~wb,/'(!2,SMe),!,COOH)
+ MC(<30,NH2,!~wb,/'(!2,S,!),!,COOH)
endfont
%***********************************************************************
beginfont("EN:L-Phenylalanine")
@@ -487,7 +487,7 @@ beginfont("EN:group 5")
endfont
%***********************************************************************
beginfont("EN:chain strech direction mode 1")
- fsize:=(60mm,45mm);
+ fsize:=(50mm,35mm);
sw_trimming:=1;
ratio_chain_ring:=1;
MC(
@@ -507,41 +507,45 @@ beginfont("EN:chain strech direction mode 2")
endfont
%***********************************************************************
beginfont("EN:chain strech direction mode 3")
- fsize:=(40mm,25mm);
+ fsize:=(40mm,20mm);
sw_trimming:=1;
- ratio_chain_ring:=1;
- MC(<30,!6,6>45:/!3)
+ MC(<30,!4,2:/!6>30,4:/!4>-45)
endfont
%***********************************************************************
beginfont("EN:chain strech direction mode 4")
- fsize:=(60mm,25mm);
+ fsize:=(60mm,22mm);
sw_trimming:=1;
- ratio_chain_ring:=1;
MC(<30,!6,6>'(90,-90,90,-90,90):/!5)
endfont
%***********************************************************************
beginfont("EN:change atom and group")
+ fsize:=(60mm,12mm);
+ sw_trimming:=1;
+ MC(<-30,!2,NH,!2,N!,!2,N!2,!2,SO,!2,SOO,!)
+endfont
+%***********************************************************************
+beginfont("EN:methyl*2,isopropyl,tert-butyl")
fsize:=(60mm,15mm);
sw_trimming:=1;
- MC(<-30,!2,NH,!2,SO,!2,SOO,!)
+ MC(<30,!9`1,?!,!,??,!,2:??,4:/?!,6:/??!,8:/N?!)
endfont
%***********************************************************************
beginfont("EN:Make brock")
- fsize:=(60mm,15mm);
+ fsize:=(60mm,10mm);
% sw_trimming:=1;
sw_numberB:=1;
MC(<-30,!2,|=1.2,!4,=|,!2)
endfont
%***********************************************************************
beginfont("EN:User definition")
- fsize:=(60mm,20mm);
+ fsize:=(60mm,15mm);
sw_trimming:=1;
iBuOH:='(!,/_,!,OH);
MC(<30,?6,{4,6}:/iBuOH)
endfont
%***********************************************************************
beginfont("EN:Inline definition")
- fsize:=(60mm,20mm);
+ fsize:=(60mm,15mm);
fmargin:=(2mm,1mm);
sw_trimming:=1;
MC(<30,!8,{2,6}:/'(!,/_,!,OH))
@@ -1118,7 +1122,7 @@ 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,||,
- {4^35,4^-35,6}:/_,{3^-60,15}:*/OH,8:/*H^-60,
+ 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,
@@ -1151,15 +1155,15 @@ beginfont("EN:Quinine","MW:324.42")
MC(
<30,Ph,3=Ph,7:N,6:/O!,
10:\,*/OH,/H~zf^-60,!,
- |,?6,2:N,1:*/H^60,4:*\,!!,
+ |,?6,2:N,1:*/H^60,4:*/!!,
2:@,165~zf,60,5~zb:#
)
endfont
-%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
+%***************************************************************************
beginfont("EN:Ampicillin","MW:349.405")
fsize:=(60mm,15mm);
MC(<45,?4,-3=?5,2:N,7:S,
- {3^45,4^-45}:/*H,1://O^15,5:/*COOH^-18,{6^35,6^-35}:/_,
+ {3^45,4^-45}:/*H,1://O^15,5:/*COOH^-18,6:??,
4:*\^75,NH,!,//O,!,/*NH2,!,Ph)
endfont
%***************************************************************************
@@ -1169,7 +1173,7 @@ beginfont("EN:Cholesterol","CAS:57-88-5","FM:C27H46O","MW:386.65")
<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
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
index 297af90c25d..848ca9fe42b 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.pdf
Binary files differ
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
index f879fd6ab7e..2573d33c6d3 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format manual by Akira Yamaji 2020.12.12
+% Molecular Coding Format manual by Akira Yamaji 2021.01.03
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
%%%%\documentclass[a4paper,twoside]{article}
@@ -485,12 +485,12 @@ exact mass, molecular formula.
\subsubsection{Insert group}
\begin{verbatim}
/ : single
- <-30,!,/Me,!,/Et,!3,/Pr,!,/iPr,
- !3,/tBu,!,/Ph^-30,!
+ <-30,!,/_,!,/!,!3,/!2,!,/?!,
+ !3,/??!,!,/Ph^-30,!
- ** Me:methyl(/_) Et:ethyl(/!)
- Pr:propyl(/!2) iPr:isopropyl
- tBu:tertial buthyl Ph:phenyl
+ ** /_ : methyl /! : ethyl
+ /!2 : propyl /?! : isopropyl
+ /??! : tert-butyl /Ph : phenyl
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
@@ -533,7 +533,7 @@ exact mass, molecular formula.
\subsubsection{Add group}
\begin{verbatim}
<30,!17,2:/_,4:/!,6:/!2,
- 10:/iPr,14:/tBu,16:/Ph^-60
+ 10:/?!,14:/??!,16:/Ph^-60
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
@@ -585,9 +585,12 @@ exact mass, molecular formula.
\subsubsection{Fixed rotate angle}
\index{\textgreater}%
\begin{verbatim}
- >45 : rotate 45
+ >n : rotate n
+
+ <30,!4,
+ 2:/!6>30, % 2:\,30,30,30,30,30,30
+ 4:/!4>-45 % 4:\,-45,-45,-45,-45
- <30,!6,6>45:/!3
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
@@ -601,28 +604,38 @@ exact mass, molecular formula.
%-----------------------------------------------------------------------------
\subsection{Miscellaneous}
%-----------------------------------------------------------------------------
-\subsubsection{}
+\subsubsection{Abbreviated parts}
+\index{N!}%
+\begin{verbatim}
+ NH : N,/H~nl
+ N! : N,/_
+ N!2 : N,/!
+ SO : S,//O
+ SOO : S,//O^35,//^-35
+
+ <-30,!2,NH,!2,N!,!2,N!2,SO,!2,SOO,!
+\end{verbatim}
+\MCFgraph
+\index{?!}%
+\index{??}%
\begin{verbatim}
- NH,SO,SOO :
- insert hetero atom and group
- simultaneously
+ ?! : /_,!
+ ?? : /_^35,/_-35
+ /?! : isopropyl
+ /??! : tert-butyl
+ /N?! : dimethylamino
- <-30,!2,NH,!,SO,!,SOO,!
- <-30,!4,3:NH,5:SO,7:SOO
+ <30,!9`1,?!,!,??,!,
+ 2:??,4:/??,6:/??!,8:/N?!
\end{verbatim}
\MCFgraph
%-----------------------------------------------------------------------------
\subsubsection{Make block}
-\index{\textbar\textless \textgreater\textbar}% |<
\index{\textbar= =\textbar}% |=
\begin{verbatim}
- |< : start brock
- >| : end brock
-
|= : start brock / bond length=n
=| : end brock
- <-30,!2,|<,``1.2,!4,>|,!2
<-30,!2,|=1.2,!4,=|,!2
\end{verbatim}
\MCFgraph
@@ -641,8 +654,7 @@ exact mass, molecular formula.
<30,!, /'(!,/_,!,OH),
!4,/'(!,/_,!,OH),!3
- <30,!8,
- {2,6}:/'(!,/_,!,OH)
+ <30,!8,{2,6}:/'(!,/_,!,OH)
\end{verbatim}
\MCFgraph
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
@@ -1366,8 +1378,7 @@ beginfont("EN:Paclitaxel","MW:853.91")
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
+ 11:*/OCO!>rl,12:/*OCO!^-15>lr
)
endfont
\end{verbatim}
@@ -1408,13 +1419,13 @@ beginfont("EN:Quinine","MW:324.42")
MC(
<30,Ph,3=Ph,7:N,6:/O!,
10:\,*/OH,/H~zf^-60,!,
- |,?6,2:N,1:*/H^60,4:*\,!!,
+ |,?6,2:N,1:*/H^60,4:*/!!,
2:@,165~zf,60,5~zb:#
)
endfont
\end{verbatim}
\MCFgraph
-%-----------------------------------------------------------------------------
+%------------------------------------------------------------------------
\onecolumn
\section{Example to use mcf2graph}
\subsection{Molecular definition file}
@@ -1436,8 +1447,7 @@ outputtemplate:="%j-%3c.png"; >
%-------------------------------------------------------------------------
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, >
- {6^35,6^-35}:/_, >
+ {3^45,4^-45}:/*H,1://O^15,5:/*COOH^-18,6:??, >
4:@,75,NH,!,//O,!,/*NH,!,Ph) > end MCF
endfont > end font
%------------------------------------------------------------------------
@@ -1445,7 +1455,7 @@ beginfont("N:2","EN:Cholesterol") > begin font(information)
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)
@@ -1461,7 +1471,7 @@ 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, >
{3,7,12,16}:/_, >
- |,?6,6=dl,{6,2^35,2^-35}:/_) > end MCF
+ |,?6,6=dl,2:??,6:/_) > end MCF
endfont > end font
%------------------------------------------------------------------------
bye
@@ -1735,15 +1745,15 @@ endfont;
%--------------------------------------------------------------------
\begin{document}
\unitlength=1mm%
-\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}%
+\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}%
\end{document}
%--------------------------------------------------------------------
\end{verbatim}%
%############################################################################
%------------------------------------------------------------------------
-\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}%
+\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}%
%------------------------------------------------------------------------
\printindex
%------------------------------------------------------------------------
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
index ff808a4acea..c901af300b6 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.pdf
Binary files differ
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex
index 1dd167811ed..520379ffe16 100644
--- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex
+++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_mplib_exa.tex
@@ -1,7 +1,7 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2020.12.12
+% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2021.01.03
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-%%% mcf2graph.mf it must be version 4.54 or later
+%%% mcf2graph.mf it must be version 4.55 or later
\documentclass{article}
%------------------------------------------------------------------------------
\usepackage{luamplib}%
@@ -174,7 +174,7 @@ beginfont("NO:5","EN:Erythromycin","MW:733.93");
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!_
+ $5:\*^30`1.7,O,!,|,?6`.7,6:O,5:/_,2:/OH,3:/N?!
)
endfont;
\end{verbatim}
@@ -187,7 +187,7 @@ beginfont("NO:5","EN:Erythromycin","MW:733.93");
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!_
+ $5:\*^30`1.7,O,!,|,?6`.7,6:O,5:/_,2:/OH,3:/N?!
)
ext(
defaultscale:=0.8;
@@ -204,10 +204,10 @@ endfont;
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,
- {4^35,4^-35,6}:/_,{3^-60,15}:*/OH,8:/*H^-60,9:*/_^60,10://O,
+ ?6,5=d,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
+ 7:\*,O,-45,//O,60,Ph,11:*/OCO!>rl,12:/*OCO!^-15>lr
)
endfont
\end{verbatim}
@@ -216,10 +216,10 @@ endfont
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,
- {4^35,4^-35,6}:/_,{3^-60,15}:*/OH,8:/*H^-60,9:*/_^60,10://O,
+ ?6,5=d,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
+ 7:\*,O,-45,//O,60,Ph,11:*/OCO!>rl,12:/*OCO!^-15>lr
)
ext(
defaultscale:=0.8;
@@ -239,11 +239,11 @@ endfont
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:#,=|,
- {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,!,/!iPr^-35>60,*/H^60,!~zf,NH,!,
+ Ph,-4:/Cl,-3:\,O,!,Ph,-4:\,O,!,Ph,-1^15:/Cl,-3:\,/*OH,*/H^-60,1:#,
+ 7:@,26:#,$1:@,60,//O,60,NH,60,/*H,*/COOH^180,-60,
+ Ph,{-2,-4}:/OH,-1:\,Ph,-5:/OH,-2:@,4:#,=|,
+ {3^40,6,9,12}://O,{2,5,8,11}:NH,{1,4^180}:*/H,{7^-60,10^60,14^60}:/*H,
+ 10:*\^-60,60,//O,!,NH2,13:*\,NH,!,//O,!,/??!,*/H^60,!~zf,NH,!,
23:\,O,!,|,?6`.7,2:O,3^10:/!OH,{4,5}:/OH,
-1:\,O,!,|,?6`.7,6:O,{3^35,5}:/_,3^-35:/NH2,4:/OH)
endfont;
@@ -253,11 +253,11 @@ endfont;
beginfont("NO:6","EN:Vancomycin","MW:1449.25");
fsize:=(150mm,45mm);
MC(<-30,|=1,!12,{1,3,12}=zf,7=wf,/H^-60,60,*/OH,60,
- Ph,-4:/Cl,-3:\,O,!,Ph,-4:\,O,!,Ph,-1^15:/Cl,-3:\,/*OH,*/H^-60,$1:#,
- $7:@,$26:#,$1:@,60,//O,60,NH,60,/*H,*/COOH^180,-60,
- Ph,{-2,-4}:/OH,-1:\,Ph,-5:/OH,-2:@,$4:#,=|,
- {3^40,6,9,12}://O,{2,5,8,11}:NH,{1,4^180}:*/H,{7^-60,10^60,14^60}:/*H,||,
- 10:*\^-60,60,//O,!,NH2,13:*\,NH,!,//O,!,/!iPr^-35>60,*/H^60,!~zf,NH,!,
+ Ph,-4:/Cl,-3:\,O,!,Ph,-4:\,O,!,Ph,-1^15:/Cl,-3:\,/*OH,*/H^-60,1:#,
+ 7:@,26:#,$1:@,60,//O,60,NH,60,/*H,*/COOH^180,-60,
+ Ph,{-2,-4}:/OH,-1:\,Ph,-5:/OH,-2:@,4:#,=|,
+ {3^40,6,9,12}://O,{2,5,8,11}:NH,{1,4^180}:*/H,{7^-60,10^60,14^60}:/*H,
+ 10:*\^-60,60,//O,!,NH2,13:*\,NH,!,//O,!,/??!,*/H^60,!~zf,NH,!,
23:\,O,!,|,?6`.7,2:O,3^10:/!OH,{4,5}:/OH,
-1:\,O,!,|,?6`.7,6:O,{3^35,5}:/_,3^-35:/NH2,4:/OH)
ext(
diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
index 6fa08622710..49c50f02635 100644
--- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
+++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% mcf2graph ver 4.54 Copyright (c) 2013-2020 Akira Yamaji
+% mcf2graph ver 4.55 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,
@@ -38,11 +38,11 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
tracingstats:=1;
message "---------------------------------------------";
-message "This is mcf2graph ver 4.54 2020.12";
+message "This is mcf2graph ver 4.55 2021.01";
message "---------------------------------------------";
%-------------------------------------------------------------------------------------------------
-newinternal cntA,cntB,cntM,minX,minY,sftX,sftY,com,par,nA,nB,nC,nD,nE,nF,nN,nP,nU,nP,nL,nR,nS,nW,
- xpos,ypos;
+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[],
com_group[][],par_group[][],cnt_group[],colorA[],colorB[],sumA[],bondC[],hideH[],
@@ -207,8 +207,8 @@ def parameter_list=
offset_bond_gap,thickness_fframe,thickness_mframe,thickness_aframe,offset_thickness,
numberA_start,numberA_end,numberB_start,numberB_end,defaultsize,defaultscale,labeloffset,mangle,
fsize,fmargin,msize,mposition,defaultfont,atomfont,dottedline_gap,
- Me,Et,Pr,Bu,iPr,tBu,CF3,CCl3,CBr3,CH3,NH,NH2,NO2,OH,CHO,COOH,CN,SH,OMe,OEt,SMe,SEt,
- !CH3,!NH2,!NO2,!OH,!CHO,!COOH,!CN,!SH,!2CH3,!2NH2,!2NO2,!2OH,!2CHO,!2COOH,!2CN,!2SH
+ Me,Et,Pr,Bu,iPr,tBu,CH3,NH,NH2,NO2,OH,CHO,COOH,CN,SH,
+ !CH3,!NH2,!NO2,!OH,!CHO,!COOH,!CN,!SH
enddef;
%--------------------------------------------------------------------------------------------------
def ]]]=] ] ] enddef;
@@ -338,13 +338,12 @@ def set_def_MC=
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 *\* == \~wv 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 |=primary n == |<,(_chg_len,n) enddef; def =| == >| enddef; def :| == (_com,_rest) 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;
@@ -412,7 +411,7 @@ enddef;
%-------------------------------------------------------------------------------------------------
def fuse_ring_bonds(expr a,b,c) =
CP(_jp_bond,xpart(a)) CP(_rot_ang,180) CP(_com,_len_s)
- if b==6:: CP(_chg_len,_ring_len) for i==1 upto c-1:: CP(_mk_bond,60) endfor
+ if b==6:: CP(_chg_len,1) for i==1 upto c-1:: CP(_mk_bond,60) endfor
elseif b==5:: if c==2:: CP(_chg_len,1.25) CP(_mk_bond,80)
elseif c==3:: CP(_chg_len,1.1) CP(_mk_bond,78) CP(_mk_bond,72) fi
elseif b==4:: CP(_chg_len,1.225) CP(_mk_bond,105) fi
@@ -464,9 +463,18 @@ vardef change_atom(expr a,b)=
parts_int:=parts_int+1;
nCP:=0;
if numeric b::
- if (b>=H)and(b<=U):: CPe(a)(_chg_atom,b)
- ef b==NH:: CPe(a)(_chg_atom,N) CP(_tmp_line,nl)
- CP(_com,_group_s) CPx(a)(_group_si,H) CP(_com,_group_e)
+ 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)
+ 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)
+ ef b==??:: CP(_com,_group_s) CP(_tmp_rot,35) CPx(a)(_group_si,_)
+ CP(_tmp_rot,-35) CPx(a)(_group_si,_) CP(_com,_group_e)
+ ef b==SOO:: CPe(a)(_chg_atom,S) CP(_com,_group_s)
+ CP(_tmp_line,dm) CP(_tmp_rot,35) CPx(a)(_group_si,O)
+ 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
@@ -739,9 +747,8 @@ enddef;
%-------------------------------------------------------------------------------------------------
def MC(text TXT)=
begingroup
- save markA,markB,saveA,saveB,f_bra,envT,envB,lenT,lineT,strAT,cnt_group,bondL,temp_lenE,
- temp_lenF,temp_cntB,f_end,f_term,rotT,f_at,f_lineT,f_rotT,f_lenT,f_envT,angT,
- maxX,maxY,sA,sC,factor,m_wd,m_ht,crR,defaultsize,defaultscale;
+ save f_bra,strAT,cnt_group,temp_lenE,temp_lenF,temp_cntB,f_end,f_term,f_at,f_lineT,f_rotT,
+ f_lenT,f_envT,sA,sC,factor,m_wd,m_ht,defaultsize,defaultscale;
%-----------------------------------------------------------------------------------------------
string sA,sC;
%-----------------------------------------------------------------------------------------------
@@ -1251,7 +1258,7 @@ enddef;
%=================================================================================================
parts_int:=parts_emi_start;
parts_cnt:=parts_emb_start;
-%=================================================================================================
+%-------------------------------------------------------------------------------------------------
C:= STa("C" ,12.0107, 12.0000000); H:= STa("H" , 1.00794, 1.00782503223);
Al:=STa("{Al}",26.9815, 26.98153853); As:=STa("{As}",74.9216, 74.92159457);
B:= STa("B" ,10.811, 11.00930536); Br:=STa("{Br}",79.904, 78.9183376);
@@ -1271,54 +1278,54 @@ U:= STa("U", 238.0289, 238.05079); Zn:=STa("{Zn}",65.409, 63.929142
tbl_atom_end:=tbl_cnt;
%-------------------------------------------------------------------------------------------------
CH3:=STb("C{H_3_}")(C,H,H,H); CH2:=STb("C{H_3_}")(C,H,H); CN:=STb("CN")(C,N); OH:=STb("OH")(O,H);
-CF3:=STb("C{F_3_}")(C,F,F,F); COOH:=STb("COOH")(C,O,O,H); SH:= STb("SH")(S,H);
-CHO:= STb("CHO")(C,H,O); NO2:=STb("N{O_2_}")(N,O,O); NH2:=STb("N{H_2_}")(N,H,H);
-H2:= STb("{H_2_}")(H,H); ONa:=STb("O{Na}")(O,Na); SO3:= STb("S{O_3_}")(S,O,O,O);
+COOH:=STb("COOH")(C,O,O,H); SH:= STb("SH")(S,H); CHO:=STb("CHO")(C,H,O);
+NO2:=STb("N{O_2_}")(N,O,O); NH2:=STb("N{H_2_}")(N,H,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);
%-------------------------------------------------------------------------------------------------
-Br[-1]:=STb("{Br^-^}")(Br); Cl[-1]:=STb("{Cl^-^}")(Cl);
-N[1]:= STb("{N^+^}")(N); N[-1]:= STb("{N^-^}")(N);
-O[1]:= STb("{O^p^}")(O); O[-1]:= STb("{O^-^}")(O);
-S[1]:= STb("{S^p^}")(S); S[-1]:= STb("{S^m^}")(S);
+str_minus_end:=str_cnt;
tbl_group_end:=tbl_cnt;
+parts_atom_end:=parts_cnt;
%=================================================================================================
-lr:='(60 for i==1 upto 10:: ,-60,60 endfor); rl:='(-60,lr);
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
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
-Me:='(); Et:='(!); Pr:='(!,!); Bu:='(!,!,!);
-for i=4,5,6: for j=2 upto i-2: ?[i][j]:='((_fuse,i),(j,0)); endfor endfor
-for i=5,6,7,8: for j=11 upto 15: ?[i][j]:='((_fuse,i),(j,0)); endfor endfor
+Me:='(); Et:='(!); Pr:='(!,!); Bu:='(!,!,!); iPr:=?!:='(/_,!); tBu:=??!:='(/_,/_^60,60);
%-------------------------------------------------------------------------------------------------
-NH:='(N,/H~nl); NMe:=N!:='(N,/_); iPr:=Me!:='(/_,60); tBu:='(/_,/_^60,60);
-SO:='(S,//O); SOO:='(S,//O^-35,//O^35);
-OMe:=O!:='(O,!); OEt:=O!2:='(O,!,!); OPr:=O!3:='(O,!,!,!); OiPr:=OMe!:='(O,!,iPr);
-SMe:=S!:='(S,!); SEt:=S!2:='(S,!,!); SPr:=S!3:='(S,!,!,!); SiPr:=SMe!:='(S,!,iPr);
+NH:='(N,/H~nl); N!:='(N,/_); N!2:='(N,/!); SO:='(S,//O); SOO:='(S,//O^-35,//O^35);
+O!:='(O,!); O!2:='(O,!,!); O!3:='(O,!,!,!); O!?!:='(O,!,?!); O!??!:='(O,!,??!);
+S!:='(S,!); S!2:='(S,!,!); S!3:='(S,!,!,!); S!?!:='(S,!,?!); S!??!:='(S,!,??!);
%-------------------------------------------------------------------------------------------------
-COO:='(//O,!,O); COOMe:=COO!:='(COO,!); COOEt:=COO!2:='(COO,!,!); COOiPr:=COOMe!:='(COO,!,iPr);
-COOPr:=COO!3:='(COO,!,!,!); COOtBu:='(COO,!,tBu);
-COMe:=CO!:='(//O,!); COEt:=CO!2:='(//O,!,!); COPr:=CO!3:='(//O,!,!,!);
-OCOMe:=OCO!:='(O,!,//O,!); NMeMe:=NMe!:=N!_:='(N!,!); NMeEt:=NMe!2:=N!2_:='(N!,!,!);
-NHMe:=NH!:='(NH,!); NHEt:=NH!2:='(NH,!,!); NHPr:=NH!3:='(NH,!,!,!);
+COO:='(//O,!,O); COO!:='(COO,!); COO!2:='(COO,!,!); COO!??:='(COO,!,?!); COO!3:='(COO,!,!,!);
+CO!:='(//O,!); CO!2:='(//O,!,!); CO!3:='(//O,!,!,!); OCO!:='(O,!,//O,!);
+N?!:='(N!,!); N?!2:='(N!,!,!); NH!:='(NH,!); NH!2:='(NH,!,!); NH!3:='(NH,!,!,!);
+NH!?!:='(NH,!,?!); NHCO!:='(NH,!,//O,!); CONH2:='(//O,!,NH2); ??:='(/_^35,/_^-35);
%-------------------------------------------------------------------------------------------------
-!OH:='(!,OH); !SH:='(!,SH); !NH2:='(!,NH2);
-!COMe:=!CO!:='(!,//O,!); !COEt:=!CO!2:='(!,CO!2); !COPr:=!CO!3:='(!,CO!3);
-!OMe:=!O!:='(!,O!); !OEt:=!O!2:='(!,O!2); !OPr:=!O!3:='(!,O!3); !OiPr:=!OMe!:='(!,OMe!);
-!SMe:=!S!:='(!,S!); !SEt:=!S!2:='(!,S!2); !SPr:=!S!3:='(!,S!3); !SiPr:=!SMe!:='(!,SMe!);
-!NHMe:=!NH!:='(!,NH!); !NHEt:=!NH!2:='(!,NH!2); !NHPr:=!NH!3:='(!,NH!3);
-!COOH:='(!,COOH); !COOMe:=!COO!:='(!,COO!); !COOEt:=!COO!2:='(!,COO!2);
-!CH3:='(!,CH3); !CN:='(!,CN); !iPr:=!Me!:='(!,iPr); !tBu:='(!,tBu);
+!OH:='(!,OH); !SH:='(!,SH); !NH2:='(!,NH2); !CO!:='(!,//O,!); !CO!2:='(!,CO!2); !CO!3:='(!,CO!3);
+!O!:='(!,O!); !O!2:='(!,O!2); !O!3:='(!,O!3);
+!S!:='(!,S!); !S!2:='(!,S!2); !S!3:='(!,S!3);
+!NH!:='(!,NH!); !NH!2:='(!,NH!2); !NH!3:='(!,NH!3);
+!COOH:='(!,COOH); !COO!:='(!,COO!); !COO!2:='(!,COO!2);
+!CH3:='(!,CH3); !CN:='(!,CN); !?!:='(!,?!); !??!:='(!,??!);
!CHO:='(!,CHO); !NO2:='(!,NO2); !Cl:='(!,Cl); !Br:='(!,Br); !F:='(!,F);
!?3:='(!,?3); !?4:='(!,?4); !?5:='(!,?5); !?6:='(!,?6); !?7:='(!,?7); !?8:='(!,?8); !Ph:='(!,Ph);
%-------------------------------------------------------------------------------------------------
-!2OH:='(!,!,OH); !2COOH:='(!,!,COOH); !2NH2:='(!,!,NH2); !2CN:='(!,!,CN); !2NO2:='(!,!,NO2);
-!2CH3:='(!,!,CH3); !2CHO:='(!,!,CHO); !2SH:='(!,!SH); !2tBu:='(!,!,tBu); !2Cl:='(!,!,Cl);
-!2?5:='(!,!,?5); !2?6:='(!,!,?6); !2Ph:='(!,!,Ph);
-%-------------------------------------------------------------------------------------------------
CF2:='(/F,60,F); CCl2:='(/Cl,60,Cl); CBr2:='(/Br,60,Br);
CF3:='(/F,/F^60,60,F); CCl3:='(/Cl,/Cl^60,60,Cl); CBr3:='(/Br,/Br^60,60,Br);
%-------------------------------------------------------------------------------------------------
+lr:='(60 for i==1 upto 10:: ,-60,60 endfor); rl:='(-60,lr);
+for i=4,5,6: for j=2 upto i-2: ?[i][j]:='((_fuse,i),(j,0)); endfor endfor
+for i=5,6,7,8: for j=11 upto 15: ?[i][j]:='((_fuse,i),(j,0)); endfor endfor
+%-------------------------------------------------------------------------------------------------
R:='("R"); R1:='("{R^1^}"); R2:='("{R^2^}"); R3:='("{R^3^}"); R4:='("R^4^"); R5:='("{R^5^}");
R6:='("R6"); R7:='("{R^7^}"); R8:='("{R^8^}"); R9:='("{R^9^}"); R10:='("R^10^"); R11:='("{R^11^}");
%-------------------------------------------------------------------------------------------------
@@ -1327,14 +1334,13 @@ xCHO:='(//O,!,H); xCOOH:='(//O,!,O,!,H); xCN:='(!~tm,N); xSH:='(S,!,H);
%=================================================================================================
init_par(parameter_list);
%-------------------------------------------------------------------------------------------------
-%%message "parts_emb =" & decimal(parts_emb_start) &" => " & decimal(parts_cnt);
-%%message "parts_emi =" & decimal(parts_emi_start) &" => " & decimal(parts_int);
+%%%%message "parts_emb =" & decimal(parts_emb_start) &" => " & decimal(parts_cnt);
+%%%%message "parts_emi =" & decimal(parts_emi_start) &" => " & decimal(parts_int);
%-------------------------------------------------------------------------------------------------
def expand_set=
CH3:=xCH3; NH:=xNH; NH2:=xNH2; NO2:=xNO2; OH:=xOH; CHO:=xCHO; COOH:=xCOOH; CN:=xCN; SH:=xSH;
!CH3:='(!,CH3); !OH:='(!,OH); !NH2:='(!,NH2); !CHO:='(!,CHO); !COOH:='(!,COOH); !CN:='(!,CN);
- !SH:='(!,SH); !NO2:='(!,NO2); !2CH3:='(!,!CH3); !2OH:='(!,!OH); !2NH2:='(!,!NH2);
- !2CHO:='(!,!CHO); !2COOH:='(!,!COOH); !2CN:='(!,!CN); !2SH:='(!,!SH); !2NO2:='(!,!NO2);
+ !SH:='(!,SH); !NO2:='(!,NO2);
enddef;
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
def char_size_set(expr WD)(expr HT)(expr STR)=
@@ -1503,7 +1509,9 @@ vardef fdl(expr n)(expr s)=fixed_l(n)(decimal(s)) enddef;
def warning(expr s)= message "% "&decimal(char_num)&fdr(3)(incr warning_cnt)&")"&s; enddef;
%-------------------------------------------------------------------------------------------------
def warning_bond(expr a)=
- warning("A"&decimal(a)&" ( "&fixed_l(8)(strD[numS[a]])&") has"&fdr(2)(bond_cnt)&" bonds");
+ if andA[a]=0:
+ warning("A"&decimal(a)&" ( "&fixed_l(8)(strD[numS[a]])&") has"&fdr(2)(bond_cnt)&" bonds");
+ fi
enddef;
%-------------------------------------------------------------------------------------------------
vardef cut_paren(expr ATOM)=
@@ -1515,24 +1523,28 @@ enddef;
%=================================================================================================
def proc_calc=
begingroup
- save warning_cnt,MWp,knownA,bondC,tmp_wtp,bond_cnt,cnt_hide_H;
- cnt_hide_H:=warning_cnt:=num_MW:=num_MI:=MWp:=tbl_atom_max:=0;
+ save warning_cnt,MWp,knownA,bondC,tmp_wtp,bond_cnt,hideH_cnt;
+ hideH_cnt:=warning_cnt:=num_MW:=num_MI:=MWp:=tbl_atom_max:=0;
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:
if (lineB[j]>=dl)and(lineB[j]<=dm): bondC[j]:=2;
ef lineB[j]=tm: bondC[j]:=3;
ef (lineB[j]=vf)or(lineB[j]=vb): bondC[j]:=0;
+ ef lineB[j]=0: bondC[j]:=0;
else: bondC[j]:=1;
fi
if (sB[j]=i)or(eB[j]=i): bond_cnt:=bond_cnt+bondC[j]; fi
endfor
Bcnt[i]:=bond_cnt;
if ((nS=0)or(nS=(C-nE)))and(bond_cnt<4):
- hideH[i]:=4-bond_cnt; cnt_hide_H:=cnt_hide_H+hideH[i]; else: hideH[i]:=0;
+ hideH[i]:=4-bond_cnt; hideH_cnt:=hideH_cnt+hideH[i]; else: hideH[i]:=0;
fi
if nS=0: if bond_cnt>4: warning_bond(i) fi
ef nS=(O-nE): if bond_cnt<>2: warning_bond(i) fi
@@ -1565,7 +1577,8 @@ def proc_calc=
if knownA=0: warning(" Unknown Str("&strD[numS[i]]&") is used "&decimal(i)); fi
endfor
%-------------------------------------------------------------------------------------
- sumA[2]:=sumA[2]+cnt_hide_H;
+ sumA[2]:=sumA[2]+hideH_cnt;
+ if (tbl_atom_max=1)and(sumA[2]>0): tbl_atom_max:=2; fi
for i=1 upto tbl_atom_max:
if sumA[i]>=1:
nA:=tbl_atom_wt[i]/100*sumA[i];
@@ -1640,15 +1653,15 @@ def proc_report_out=
printf " Shift width * height = "& fdr(10)(minX)&" * "&fdr(10)(minY);
printf " Bond length = "&fdr(3)(blen)&" Atom size = "&fdr(3)(atom_wd);
printf " Atom count="&fdr(3)(cntA)&" Bond count="&fdr(3)(cntB)&
- " Ring count="&fdr(3)(cntB-cntA+1)&" Hide H count="&fdr(3)(cnt_hide_H);
+ " Ring count="&fdr(3)(cntB-cntA+1)&" Hide H count="&fdr(3)(hideH_cnt);
printf "------------------------------------------------------------------";
- printf "< NO. >( x axis , y axis )< atom >< bond >< hideH >< chg >";
+ printf "< NO. >( x axis , y axis )< atom(s) ><bond><hideH><chg>";
for i=1 upto cntA:
printf " A"&fdl(4)(i)&" ("&fdr(10)(round_auto(xpart(posA[i])/blen))&" , "&
- fdr(10)(round_auto(ypart(posA[i])/blen))&" ) "&fixed_l(8)(strD[numS[i]])&
- " "&fdr(3)(Bcnt[i])
- &iif(hideH[i]>0,fdr(8)(hideH[i])," ")
- if chargeA[i]<>0: &fdr(8)(chargeA[i]) fi;
+ fdr(10)(round_auto(ypart(posA[i])/blen))&" ) "&
+ fixed_l(12)(strD[numS[i]])&" "&fdr(3)(Bcnt[i])
+ &iif(hideH[i]>0,fdr(6)(hideH[i])," ")
+ if chargeA[i]<>0: &fdr(4)(chargeA[i]) fi;
endfor
printf "------------------------------------------------------------------";
printf "< NO. >< bond (sdt)><angle + ( +- )><length ( pt )>";
generated by cgit v1.2.3 (git 2.39.1) at 2024-11-20 15:40:12 +0000