From 25f20b6d8ccd4edcdfec23c1a3c908516076ee06 Mon Sep 17 00:00:00 2001 From: Norbert Preining Date: Thu, 6 May 2021 03:00:58 +0000 Subject: CTAN sync 202105060300 --- graphics/mcf2graph/CHANGELOG | 9 +- graphics/mcf2graph/README | 6 +- graphics/mcf2graph/mcf2graph.mf | 122 +++++++++++------- graphics/mcf2graph/mcf_data_base.mcf | 166 ++++++++++++------------ graphics/mcf2graph/mcf_exa_soc.mf | 13 +- graphics/mcf2graph/mcf_example.pdf | Bin 319877 -> 320335 bytes graphics/mcf2graph/mcf_example.tex | 10 +- graphics/mcf2graph/mcf_man_soc.mf | 52 ++++---- graphics/mcf2graph/mcf_manual.pdf | Bin 375534 -> 378071 bytes graphics/mcf2graph/mcf_manual.tex | 79 +++++++++++- graphics/mcf2graph/mcf_mplib_exa.pdf | Bin 195927 -> 184190 bytes graphics/mcf2graph/mcf_mplib_exa.tex | 241 ++++++++++++++++------------------- graphics/mcf2graph/mcf_setup.sty | 5 +- 13 files changed, 392 insertions(+), 311 deletions(-) (limited to 'graphics/mcf2graph') diff --git a/graphics/mcf2graph/CHANGELOG b/graphics/mcf2graph/CHANGELOG index 79a088b7db..3283706b9c 100644 --- a/graphics/mcf2graph/CHANGELOG +++ b/graphics/mcf2graph/CHANGELOG @@ -1,6 +1,13 @@ ******************************************************************************* - Changelog of mcf2graph software package by Akira Yamaji 2021-04-18 + Changelog of mcf2graph software package by Akira Yamaji 2021-05-05 ******************************************************************************* +[ver. 4.64 / 2021-05-05] + -add parameter for sw_output + Mcode : output MCF aux files + Mcode_t : output 'temp-mc.aux' + Info_t : output 'temp-info.aux' + -update MCF manual,example + [ver. 4.63 / 2021-04-18] -add option parameter sw_output sw_calc =1 => sw_output=None diff --git a/graphics/mcf2graph/README b/graphics/mcf2graph/README index 44b86eb694..230ffee1ba 100644 --- a/graphics/mcf2graph/README +++ b/graphics/mcf2graph/README @@ -1,7 +1,7 @@ ******************************************************************************** mcf2graph : Convert Molecular Coding Format to graphics with METAFONT/METAPOST Author : Akira Yamaji - version : 4.63 2021-04-18 + version : 4.64 2021-05-05 E-mail : mcf2graph@gmail.com Located at : http://www.ctan.org/pkg/mcf2graph ******************************************************************************** @@ -16,7 +16,7 @@ 2. The distribution of software ( 1) README This file - ( 2) CHANGELOG Changelog file of mcf2graph + ( 2) CHANGELOG Changelog file of mcf2graph ( 3) mcf2graph.mf Main macro of Metafont / Metapost ( 4) mcf_data_base.mcf Molecular data base file ( 5) mcf_setup.sty Style file for aux file input @@ -25,7 +25,7 @@ use mps file for final print make file 'mcf_man_soc-***.mps' before typeset >mpost mcf_man_soc.mf - ( 7) mcf_man_soc.mf Molecular difinition file for mcf_manual.tex + ( 7) mcf_man_soc.mf Molecular definition file for mcf_manual.tex ( 8) mcf_manual.pdf PDF of (4) (used pdftex(LaTeX),makeindex) ( 9) mcf_example.tex LaTeX example make file 'mcf_exa_soc-info.aux' before typeset diff --git a/graphics/mcf2graph/mcf2graph.mf b/graphics/mcf2graph/mcf2graph.mf index 0c935ab56a..38086f87eb 100644 --- a/graphics/mcf2graph/mcf2graph.mf +++ b/graphics/mcf2graph/mcf2graph.mf @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% mcf2graph ver 4.63 Copyright (c) 2013-2021 Akira Yamaji +% mcf2graph ver 4.64 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, @@ -37,16 +37,16 @@ % Set to use plain.mp (label,arrow,atom) : mpost -s labeloffset=2 FILENAME %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% tracingstats:=1; -message "* This is mcf2graph ver 4.63 2021.04.18"; +message "* This is mcf2graph ver 4.64 2021.05.05"; %------------------------------------------------------------------------------------------------- newinternal cntA,cntB,cntM,minX,minY,maxX,maxY,sftX,sftY,com,par,envT,envB,lenT,lineT,angT,rotT, crR,nA,nB,nC,nD,nE,nF,nS,nL,nR,nU,nP,xpos,ypos,markA,markB,saveA,saveB,bondL; 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[],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[], - mc_indent[],cmm_adr[]; -string save_str[],tbl_atom_str[],strD[],tag[],file_name_output,blank_str,temps,aux_delimiter, + lineB[],sB[],eB[],angB[],angA[],lenB[],angX[],numS[],wdM[],htM[],wdA[],dxA[],cmm_adr[], + mc_indent[]; +string save_str[],tbl_atom_str[],strD[],tag[],file_name_output,blank_str,aux_delimiter, atomfont,mpfont,s_tag,s_var,cal_FM,cal_MW,cal_MI, inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW; pair save_pair[],posA[],posM[][],msize,mposition,fsize,fmargin,save_mposition,posBs,posBe,dum; @@ -58,10 +58,10 @@ sw_numberA:=sw_numberB:=sw_expand:=sw_fframe:=sw_mframe:=sw_aframe:=sw_trimming: sw_group_off:=sw_single:=sw_arrow_emu:=sw_output:=0; numberA_start:=numberB_start:=1; numberA_end:=numberB_end:=4095; %------------------------------------------------------------------------------------------------- -aux_max:=max_inf_num:=20; aux_delimiter:=";"; blank_str:= " "; +aux_max:=max_inf_num:=20; aux_delimiter:=";"; blank_str:= " "; dum:=(-4091,0); for i=1 upto aux_max: tag[i]:=""; endfor -dum:=(-4091,0); -None:=11; Info1:=21; Info2:=22; Report:=31; MOL2k:=41; MOL3k:=42; Mfont:=51; +None:=11; Info1:=21; Info2:=22; Info_t:=23; Report:=31; MOL2k:=41; MOL3k:=42; +Mfont:=51; Mcode:=61; Mcode_t:=62; Info_Mcode_t:=63; %------------------------------------------------------------------------------------------------- a_prn_s:=ASCII("("); a_prn_e:=ASCII(")"); a_brc_s:=ASCII("{"); a_brc_e:=ASCII("}"); a_brk_s:=ASCII("["); a_brk_e:=ASCII("]"); a_cmm:=ASCII(","); a_equ:=ASCII("="); @@ -98,20 +98,22 @@ if (known green)and(known ahlength): mpfont:="uhvr8r"; atomfont:=defaultfont:=""; %--default ahangle=45--------------------------------------------------------------------- - if ahangle=0: outputformat:="eps"; % eps format(.mps) - elseif ahangle=1: outputformat:="png"; hppp:=vppp:=0.12; % png format(600dpi) - elseif ahangle=11: outputformat:="png"; hppp:=vppp:=0.06; % png format(1200dpi) - elseif ahangle=2: outputformat:="svg"; % svg format - elseif ahangle=3: outputformat:="eps"; % eps format(.eps) - elseif ahangle=45: outputformat:="eps"; % eps format(.eps) + if ahangle=0: outputformat:="eps"; % eps format(.mps) + elseif ahangle=1: outputformat:="png"; hppp:=vppp:=0.12; % png format(600dpi) + elseif ahangle=11: outputformat:="png"; hppp:=vppp:=0.06; % png format(1200dpi) + elseif ahangle=2: outputformat:="svg"; % svg format + elseif ahangle=3: outputformat:="eps"; % eps format(.eps) + elseif ahangle=45: outputformat:="eps"; % eps format(.mps) *default fi %--default ahlength=4--------------------------------------------------------------------- if ahlength=1: sw_output:=Info1; % output aux file elseif ahlength=2: sw_output:=Info2; % output aux file(fixed mode) elseif ahlength=3: sw_output:=Report; % output report + elseif ahlength=4: sw_output:=0; % *default elseif ahlength=5: sw_output:=MOL2k; % output MOL(V2000) elseif ahlength=6: sw_output:=MOL3k; % output MOL(V3000) - elseif ahlength=7: sw_output:=Mfont; % output Mfont + elseif ahlength=7: sw_output:=Mfont; % output aux mf + elseif ahlength=8: sw_output:=Mcode; % output aux mc fi %-- default bboxmargin=2------------------------------------------------------------------ if bboxmargin=1: proc_end:=1; fi % output first font only @@ -154,11 +156,12 @@ if f_MP=1: if bboxmargin=1: message "* output first font only"; fi message "* jobname="&jobname; message "* numbersystem="&numbersystem; - if ahlength=1: message "* output info file"; + if (ahlength=1)or(ahlength=2): + message "* output info file"; message "* file name="&jobname&"-info.aux"; message "* info delimiter="&aux_delimiter; - ef ahlength=2: message "* output report file"; - message "* file name="jobname&"-report.txt"; + ef ahlength=3: message "* output report file"; + message "* file name="&jobname&"-report.txt"; ef ahlength=5: message "* output MOL file(V2000)"; message "* "&jobname&"-nnn-"&"inf_EN"&".mol"; ef ahlength=6: message "* output MOL file(V3000)"; @@ -251,10 +254,10 @@ enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def beginfont(text s)= begingroup - save ',f_beginchar,f_ext,blen,ext,add,ang_br,n_fw,n_bw,at_colon,at_semicol,info,mc,temps, - file_name_input,t_tag,f_close; + save ',f_beginchar,f_ext,blen,ext,add,ang_br,n_fw,n_bw,at_colon,at_semicol,temps,t_tag,f_close, + mc,info,file_name_input,bond_cnt,warning_cnt,hideH_cnt,bondC; numeric at_semicol[]; - string info[],mc[],temps,mc,file_name_input,t_tag; + string info[],mc[],mc,temps,file_name_input,t_tag; %------------------------------------------------------------------------------------------------ def ext=ext_to_font enddef; def add=add_to_molecule enddef; @@ -296,7 +299,7 @@ def beginfont(text s)= enddef; %================================================================================================== def endfont= - if (sw_output=0)or(sw_output=None): + if ((sw_output=0)or(sw_output=None))and(f_EOF=0): if cntM>=1: if sw_ext_all=1: ext_to_font(EXT_ALL); fi if sw_trimming>=1: @@ -344,7 +347,18 @@ def endfont= %% message "* parts_cnt (0)="& decimal(parts_cnt) &" "& decimal(parts_usr-parts_usr_start); %% message "* parts_int (0)="& decimal(parts_int) &" "& decimal(parts_int-parts_int_start); %----------------------------------------------------------------------------------------------- + ef sw_output=Info1: proc_info_out(1); + ef sw_output=Info2: proc_info_out(2); + ef sw_output=Info_t: proc_info_out(3); + ef sw_output=Mcode: proc_mc_out(1); + ef sw_output=Mcode_t: proc_mc_out(2); + ef sw_output=Mfont: proc_mf_out(0); + ef sw_output=Report: proc_report_out(0); + ef sw_output=MOL2k: proc_mol_out(1); + ef sw_output=MOL3k: proc_mol_out(2); + ef sw_output=Info_Mcode_t: proc_info_out(3); proc_mc_out(2); fi + %----------------------------------------------------------------------------------------------- restore_par(parameter_list); if proc_end=1: scantokens("bye"); fi endgroup; @@ -937,7 +951,7 @@ def MC(text TXT)= mol_stru[cntM]:=currentpicture; clearit; endgroup; - if cntM=1: if (sw_output>=None)and(sw_output<=Mfont): proc_output(sw_output); fi fi + if sw_output>0: proc_calc(0); fi enddef; %------------------------------------------------------------------------------------------------- def add_group= @@ -1508,10 +1522,21 @@ vardef erase_brace(expr ATOM)= else: ATOM fi enddef; +%------------------------------------------------------------------------------------------------- +vardef erase_space(expr TXT)= + save temp_c,temp_s; + string temp_c,temp_s; + temp_s:=""; + for i=1 upto length(TXT): + temp_c:=subc(i,TXT); + if temp_c=" ": temp_s:=temp_s&"_"; else: temp_s:=temp_s&temp_c; fi + endfor + temp_s +enddef; %================================================================================================= -def proc_output(expr n)= +def proc_calc(expr n)= begingroup - save knownA,bondC,tmp_wtp,bond_cnt,warning_cnt,hideH_cnt; + save knownA,tmp_wtp; num_MW:=num_MI:=cen_MW:=cen_MI:=tbl_atom_max:=warning_cnt:=hideH_cnt:=0; nE:=parts_emb_start; for i=1 upto tbl_atom_end: sumA[i]:=0; endfor @@ -1581,27 +1606,22 @@ def proc_output(expr n)= 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 n=Report: proc_report_out(0); - ef n=Info1: proc_auxfile_out(1); - ef n=Info2: proc_auxfile_out(2); - ef n=MOL2k: proc_mol_out(1); - ef n=MOL3k: proc_mol_out(2); - ef n=Mfont: proc_mf_out(0); - fi endgroup enddef; %================================================================================================= -def proc_auxfile_out(expr n)= +def proc_info_out(expr n)= message "["&decimal(char_num)&"]:"&inf_EN; - file_name_output:=jobname&"-info.aux"; + if n=3: file_name_output:="temp-info.aux"; + else: file_name_output:=jobname&"-info.aux"; + fi %-------------------------------------------------------------------------------------- if (char_num=1)and(n=2): - printf tag[1] for i=2 upto aux_max: exitif tag[i]=""; &aux_delimiter&tag[i] endfor ; + printf tag[1] for i=2 upto aux_max: exitif tag[i]=""; &aux_delimiter&tag[i] endfor% ; fi %-------------------------------------------------------------------------------------- for i=1 upto aux_max: exitif tag[i]=""; if i=1: printf "" else: &aux_delimiter fi - if n=1: &tag[i]&":" fi + if (n=1)or(n=3): &tag[i]&":" fi %------------------------------------------- if tag[i]="J": & jobname ef tag[i]="C": & decimal(char_num) @@ -1627,14 +1647,10 @@ def proc_auxfile_out(expr n)= ef tag[i]="EXB": & inf_EXB ef tag[i]="MC": & inf_MC fi - endfor + endfor ; + if n=3: printf EOF; fi enddef; %================================================================================================= -vardef round_auto(expr n)= - if (n<4) and(n>-4): round(n*1000)/1000 elseif (n<40) and(n>-40): round(n*100)/100 - elseif (n<400)and(n>-400): round(n*10)/10 else: round(n) fi -enddef; -%------------------------------------------------------------------------------------------------- def proc_report_out(expr n)= message "["&decimal(char_num)&"]:"&inf_EN; file_name_output:=jobname&"-report.txt"; @@ -1642,9 +1658,7 @@ def proc_report_out(expr n)= printf " No."&fdr(4)(char_num)&" / Name = "& inf_EN&" / file = "& file_name_input; if mc_row>=1: printf "---------------------------------------------------------------------------"; - for i=1 upto mc_row: - printf (substring(0,mc_indent[i]) of blank_str)&mc[i]; - endfor + for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blank_str)&mc[i]; endfor printf "---------------------------------------------------------------------------"; printf " row="&fdr(3)(mc_row)&" / length="&fdr(4)(length(mc))& " / commands="&fdr(3)(cnt_cmm); @@ -1698,10 +1712,15 @@ def proc_report_out(expr n)= if inf_FM<>"-": &inf_FM&" / "& iif(inf_FM=cal_FM,"MACTCH","NOT MACTCH") fi; printf "==========================================================================="; enddef; +%------------------------------------------------------------------------------------------------- +vardef round_auto(expr n)= + if (n<4) and(n>-4): round(n*1000)/1000 elseif (n<40) and(n>-40): round(n*100)/100 + elseif (n<400)and(n>-400): round(n*10)/10 else: round(n) fi +enddef; %================================================================================================= def proc_mol_out(expr n)= message "["&decimal(char_num)&"]:"&inf_EN; - file_name_output:=jobname&"-"&fit_zero(char_num)&"-"&inf_EN&".mol"; + file_name_output:=jobname&"-"&fit_zero(char_num)&"-"&erase_space(inf_EN)&".mol"; %-V2000--------------------------------------------------------------------------------------- if n=1: printf ""; printf " -MCFtoMOL- "&fsl(20)(info[1]); printf ""; @@ -1753,7 +1772,16 @@ def proc_mf_out(expr n)= printf "endfont"; if n=1: printf "%-------------------------------------------------------------------------"; fi enddef; -%------------------------------------------------------------------------------------------------- +%================================================================================================= +def proc_mc_out(expr n)= + message "["&decimal(char_num)&"]:"&inf_EN; + if n=2: file_name_output:="temp-mc.aux"; + else: file_name_output:=jobname&"-"&fit_zero(char_num)&"-"&erase_space(inf_EN)&"-mc.aux"; + fi + for i=1 upto mc_row: printf (substring(0,mc_indent[i]) of blank_str)&mc[i]; endfor + printf EOF; +enddef; +%================================================================================================= vardef fit_zero(expr n)=if n<=9: "00" elseif n<=99: "0" else: "" fi &decimal(n) enddef; %------------------------------------------------------------------------------------------------- vardef bond_type(expr n)= diff --git a/graphics/mcf2graph/mcf_data_base.mcf b/graphics/mcf2graph/mcf_data_base.mcf index 015712b2df..726ac90578 100644 --- a/graphics/mcf2graph/mcf_data_base.mcf +++ b/graphics/mcf2graph/mcf_data_base.mcf @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% molecular data base file mcf_data_base.mcf by Akira Yamaji 2021.04.18 +% molecular data base file mcf_data_base.mcf by Akira Yamaji 2021.05.05 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % tag1:var1;tag2:var2;tag3:var3 ..... % first character of line '%' comment out @@ -89,13 +89,13 @@ Cat:biological;EN:Capsaicin;MW:305.418 Cat:biological;EN:Thiamine;MW:300.81 + <30,Ph,4:/NH2,@3,\`1,!,<-12,?5,{-1,-4}=dl,{1,5,8}:N,11:S,{6,9}:/_, - @-3,\,!2,OH,8:p_^72,@(6.7,1.5),Cl,n_^15 + @-3,\,!2,OH,8:p_^72,@(6.7,1.5),Cl,n_^15 +------------------------------------------------------------------------------ Cat:biological;EN:Gibberellin A3;MW:346.379 + <18,?5,3=?7,5=?6[12],@8,160`1.3,&3,13=dl,6=wf,8=wb, - @5,40~zf`1,O,50,//O^180,&14~zb, - 2:/COOH,7://_,13:*/OH,8:/*OH,14:*/_,{1,4}:*/H^60 + @5,40~zf`1,O,50,//O^180,&14~zb, + 2:/COOH,7://_,13:*/OH,8:/*OH,14:*/_,{1,4}:*/H^60 +------------------------------------------------------------------------------ Cat:biological;EN:Cholesterol;MW:386.664 + @@ -105,7 +105,7 @@ Cat:biological;EN:Cholesterol;MW:386.664 Cat:biological;EN:Riboflavin;MW:376.37 + <30,Ph,3=?6,9=?6,{8,16}=dl,{7,10,14}:N,12:NH,{11,13}://O,{1,6}:/_, - @10,\`1.2,!,*/OH,!,/*OH,!,*/OH,!2,OH + @10,\`1.2,!,*/OH,!,/*OH,!,*/OH,!2,OH +------------------------------------------------------------------------------ Cat:biological;EN:Resveratrol;MW:228.24 + @@ -122,7 +122,7 @@ Cat:synthetic;EN:Hexaphenylbenzene;MW:534.6876 Cat:synthetic;EN:Kekulene;MW:600.7 + <30,Ph,{3,-2,-3,-2,-3,-2,-3,-2,-3,-2}=?6,(-3,6)=?6[3],@-4,&6, -{8,12,14,16,18,22,24,26,28,32,34,36,38,42,44,46,48,52,54,56,58}=dl + {8,12,14,16,18,22,24,26,28,32,34,36,38,42,44,46,48,52,54,56,58}=dl +------------------------------------------------------------------------------ Cat:synthetic;EN:18-Crown-6;MW:264.32 + @@ -131,13 +131,13 @@ Cat:synthetic;EN:18-Crown-6;MW:264.32 Cat:synthetic;EN:Porphyrin;MW:310.4 + <9,#1,?5,@3,\,54,?5,@-2,\,54,?5,@-2,\,54,?5,@-2,\,&5,##, -{1,4,6,8,10,14,16,18,21,23,27}=dl,{4,17}:N,{11,23}:NH + {1,4,6,8,10,14,16,18,21,23,27}=dl,{4,17}:N,{11,23}:NH +------------------------------------------------------------------------------ Cat:synthetic;EN:Sulflower;MW:448.69 + <67.5,?8,{1,3,5,7}=?5,@11,30`1.15,&12,@14,30`1.15,&15, -@17,30`1.15,&18,@20,30`1.15,&9,{9,12,13,16,17,20,21,24}=dl, -{10,13,16,19,21,22,23,24}:S + @17,30`1.15,&18,@20,30`1.15,&9,{9,12,13,16,17,20,21,24}=dl, + {10,13,16,19,21,22,23,24}:S +------------------------------------------------------------------------------ Cat:synthetic;EN:Arsphenamine x5;MW:915.2 + @@ -178,7 +178,7 @@ Cat:pesticide;EN:pp-DDT;MW:354.49 Cat:pesticide;EN:Endrin;MW:380.91 + <30,?6`1.3,3=?6,6=dl,9=?3,-1:O, - @2,210~wf`1.5,&5~wb,@7,210~zf`1.5,&10~zb,{1,2,5,6,12^-210,12^-150}:/Cl + @2,210~wf`1.5,&5~wb,@7,210~zf`1.5,&10~zb,{1,2,5,6,12^-210,12^-150}:/Cl +------------------------------------------------------------------------------ Cat:pesticide;EN:Acrinathrin;MW:541.45 + @@ -192,7 +192,7 @@ Cat:pesticide;EN:Cafenstrole;MW:350.4 Cat:pesticide;EN:Carfentrazone-ethyl;MW:412.19 + <30,Ph,4:/F,6:/Cl,@1,\,!,/Cl,!,//O,!,O,!2, - @3,\,|,?5,4=dl,{1,3,5}:N,-4://O,-3:/CF2,-2:/_ + @3,\,|,?5,4=dl,{1,3,5}:N,-4://O,-3:/CF2,-2:/_ +------------------------------------------------------------------------------ Cat:pesticide;EN:Carboxin;MW:235.301 + @@ -258,7 +258,7 @@ Cat:pesticide;EN:Fenitrothion;MW:277.23 Cat:pesticide;EN:Fipronil;MW:437.2 + <30,Ph,{2,4}:/Cl,6:/CF3,@3,\,|,?5,{2,4}=dl,{1,2}:N,3:/CN,5:/NH2, - @-2,\,S,//O,!,CF3 + @-2,\,S,//O,!,CF3 +------------------------------------------------------------------------------ Cat:pesticide;EN:Flumequine;MW:261.225 + @@ -343,7 +343,7 @@ Cat:pesticide;EN:Tetraconazole;MW:372.145 Cat:pesticide;EN:Endosulfan;MW:406.904 + <26,?7,7=?6[13],@11,208~wf`1.45,&8~wb,10=dl,{3,5}:O,4:S,4://O, - {8,9,10,11,12^-210,12^-150}:/Cl + {8,9,10,11,12^-210,12^-150}:/Cl +------------------------------------------------------------------------------ Cat:pesticide;EN:Uniconazole-P;MW:291.779 + @@ -417,13 +417,13 @@ Cat:antibiotics;EN:Oxacillin;MW:401.4363 Cat:antibiotics;EN:Cloxacillin;MW:435.8813 + <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, - @4,*\^15,NH,!,//O,!,<-24,?5,{-2,-5}=dl,-2:N,-3:O,-4:/_,@-1,\^-24,Ph,-5:/Cl + @4,*\^15,NH,!,//O,!,<-24,?5,{-2,-5}=dl,-2:N,-3:O,-4:/_,@-1,\^-24,Ph,-5:/Cl +------------------------------------------------------------------------------ Cat:antibiotics;EN:Dicloxacillin;MW:470.3264 + <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, - @4,*\^15,NH,!,//O,!,<-24,?5,{-2,-5}=dl,-2:N,-3:O,-4:/_, - @-1,\^-24,Ph,{-1,-5}:/Cl + @4,*\^15,NH,!,//O,!,<-24,?5,{-2,-5}=dl,-2:N,-3:O,-4:/_, + @-1,\^-24,Ph,{-1,-5}:/Cl +------------------------------------------------------------------------------ Cat:antibiotics;EN:Cefalexin;MW:347.3889 + @@ -433,60 +433,60 @@ Cat:antibiotics;EN:Cefalexin;MW:347.3889 Cat:antibiotics;EN:Cefalonium;MW:458.5107 + <45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1://O^15,@5,\*,//O,!,O,n_^40, - @4,*\^15,NH,!,//O,!2,?5,{-1,-3}=dl,-4:S, - @6,\,!,|,Ph,1:N,1:p_^180,@4,\,//O,!,NH2 + @4,*\^15,NH,!,//O,!2,?5,{-1,-3}=dl,-4:S, + @6,\,!,|,Ph,1:N,1:p_^180,@4,\,//O,!,NH2 +------------------------------------------------------------------------------ Cat:antibiotics;EN:Cefazorin;MW:454.51 + <45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1://O^15,5:/*COOH, - @4,*\^15,NH,!,//O,!2,?5,{-2,-4}=dl,{-1,-2,-3,-5}:N, - @6,\,!,S,!,?5,{-3,-5}=dl,-1:S,-2:/_,{-3,-4}:N + @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 +------------------------------------------------------------------------------ Cat:antibiotics;EN:Cefquinome;MW:528.6 + <45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1://O^15,@5,\*,//O,!,O,n_^40, - @4,*\^15,NH,!,//O,!,//'(N,!,O,!),!,?5,{-2,-5}=dl,-3:S,-1:N,-2:/NH2, - @6,\,!,Ph,-2=?6,-10:N,-10:p_^180 + @4,*\^15,NH,!,//O,!,//'(N,!,O,!),!,?5,{-2,-5}=dl,-3:S,-1:N,-2:/NH2, + @6,\,!,Ph,-2=?6,-10:N,-10:p_^180 +------------------------------------------------------------------------------ Cat:antibiotics;EN:Ceftiofur;MW:523.5626 + <45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1://O^15,5:/*COOH, - @4,*\^15,NH,!,//O,!,//'(N,!,O,!),!,?5,{-2,-5}=dl,-3:S,-1:N,-2:/NH2, - @6,\,!,S,!,//O,!,?5,{-1,-3}=dl,-4:O + @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 +------------------------------------------------------------------------------ Cat:antibiotics;EN:Cefuroxime;MW:424.3852 + <45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1://O^15,5:/*COOH, - @4,*\^15,NH,!,//O,!,//'(N,!,O,!),!,?5,{-1,-3}=dl,-4:O,@6,\,!,O,!,//O,!,NH2 + @4,*\^15,NH,!,//O,!,//'(N,!,O,!),!,?5,{-1,-3}=dl,-4:O,@6,\,!,O,!,//O,!,NH2 +------------------------------------------------------------------------------ Cat:antibiotics;EN:Apramycin;MW:539.58 + <30,?6,-4=?6,{2,10}:O,@1,\*,O,60~zb,?6,@9,\*,O,-60~zb,?6,-5:O, - {7,13,-2}:*/OH,{14,-1}:/*OH,{15,17}:*/NH2,{6,-3}:/*NH2,8:*/NH!>vt, - -4:*/!OH,3:/*H^-60`.75,4:*/H^60`.75 + {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 +------------------------------------------------------------------------------ Cat:antibiotics;EN:Gentamycin;MW:477.596 + <-30,?6,@1,\*,O,0~zb,?6,-5:O,@5,\*,O,0~zb,?6,-5:O,{2,4}:*/NH2,20:/*NH2,6:*/OH, - 11:*/OH^-35,11:/*_^35,12:*/NH!,13:/*OH,17:/'(*/_,!NH!) + 11:*/OH^-35,11:/*_^35,12:*/NH!,13:/*OH,17:/'(*/_,!NH!) +------------------------------------------------------------------------------ Cat:antibiotics;EN:Kanamycin;MW:484.499 + <-30,?6,@1,\*,O,0~zb,?6,-5:O,@5,\,O,0,?6,-5:O, - {2,4,12}:*/NH2,{6,19}:*/OH,{11,13,18,20}:/*OH,10:*/!OH,17:*/!NH2 + {2,4,12}:*/NH2,{6,19}:*/OH,{11,13,18,20}:/*OH,10:*/!OH,17:*/!NH2 +------------------------------------------------------------------------------ Cat:antibiotics;EN:DihydroStreptmycin;MW:583.574 + <54,?5,3:O,4:/*_,5:/!OH^-48,5:/*OH^35,@1,\*,O,-24~wb,?6,-5:O,@2,*\,O,24~zb,?6, - {10,15}:*/OH,{11,16,18}:/*OH,9:/*!OH,12:*/NH!, - @17,*\^-18,NH,!,//NH,!,NH2,@19,*\,NH,!,//NH,!,NH2 + {10,15}:*/OH,{11,16,18}:/*OH,9:/*!OH,12:*/NH!, + @17,*\^-18,NH,!,//NH,!,NH2,@19,*\,NH,!,//NH,!,NH2 +------------------------------------------------------------------------------ Cat:antibiotics;EN:Fradiomycin;MW:614.644 + <30,?6,3:O,2:/*!NH2,1:*/OH,6:/*OH,5:*/NH2, - @4,*\,O,!~wb,?6,{-3,-5^15}:/*NH2,-2:*/OH^-15, - @-1,\*,O,-72~wb,?5,-4:O,-1:/*OH>vt,-3:*/!OH>vt, - @-2,\*^-24,O,-60~zb,?6,-5:O,-1:/*NH2,-2:*/OH,-3:/*OH,-4:/*!NH2>60 + @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 +------------------------------------------------------------------------------ Cat:antibiotics;EN:Streptmycin;MW:581.574 + @@ -497,18 +497,18 @@ Cat:antibiotics;EN:Streptmycin;MW:581.574 Cat:antibiotics;EN:Neospiramycin;MW:698.9 + <-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, - {12,14}=dl,2:O,1:/*_,5:/*OH,3://O,10:/*_,6:/*O!>vt, - @-6,\*,O,!~wb,?6`.7,-5:O,-3:/*N?!,-4:*/_, - @7,\*,O,0~wb,?6`.7,-5:O,-2:*/N?!,-1:/*OH,-4:*/_,-3:/*OH,@8,\*,!,!!,O + {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 +------------------------------------------------------------------------------ Cat:antibiotics;EN:Emamectine;MW:886.133 + <24,?6,6=?5,3=dl,9:O,2:*/OH,3:/_,6:/*OH^-60, - @5,#1.04,6,//O,-60,O,60~wb,60,-60,60~wf,60,-60,60,60,60,-60,60,##,&7, - {-1,-3,-7}=dl,(-11,-10)=?6[4],@-2,?6,-6=wf,-1=zb,-5=dl, - {-1,-6}:O,-3:*/_,@-2,\,*/_,!2, - 17:/_,19:/*_,@18,\,O,!,?6`.8,-1:O,-2:*/_,-4:*/O!, - @-3,\,O,60,?6`.8,-5:O,-4:*/_,-3:/*NH!,-2:*/O! + @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! +------------------------------------------------------------------------------ Cat:antibiotics;EN:Spinosad;MW:731.968 + @@ -560,7 +560,7 @@ Cat:antibiotics;EN:Chlortetracyclin;MW:478.88 Cat:antibiotics;EN:Oxytetracyclin;MW:460.434 + <30,Ph,{-4,-3,-3}=?6,{16,19}=dl,{10,18}://O,7:*/_^-35,11:*/OH, -{5,7~zf^35,13~wf^60,14,16}:/OH,15:*/N?!,17:/CONH2 + {5,7~zf^35,13~wf^60,14,16}:/OH,15:*/N?!,17:/CONH2 +------------------------------------------------------------------------------ Cat:antibiotics;EN:Tetracyclin;MW:444.435 + @@ -614,12 +614,12 @@ Cat:biological;EN:Limonin;MW:470.518 Cat:biological;EN:Cromolyn;MW:468.37 + <30,Ph,|,-1=?6,3=dl,1:O,4://O,2:/COOH, -@$2,\,O,!2,/OH,!2,O,60,Ph,|,-5=?6,3=dl,4:O,1://O,3:/COOH + @$2,\,O,!2,/OH,!2,O,60,Ph,|,-5=?6,3=dl,4:O,1://O,3:/COOH +------------------------------------------------------------------------------ Cat:biological;EN:Emetine;MW:480.649 + <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! +------------------------------------------------------------------------------ Cat:biological;EN:Acronycine;MW:321.376 + @@ -636,12 +636,12 @@ Cat:biological;EN:Febrifugine;MW:301.346 Cat:biological;EN:Mitomycine C;MW:334.332 + <30,?6,{3,6}=dl,{2,5}://O,1:/_,-4=?5,-3:N, -6:/NH2,,-3=?5,-2=?3,-1=wb,-2=wf,-1:NH,8:/*O!^35,@$9,\,!,O,60,//O,!,NH2 + 6:/NH2,,-3=?5,-2=?3,-1=wb,-2=wf,-1:NH,8:/*O!^35,@$9,\,!,O,60,//O,!,NH2 +------------------------------------------------------------------------------ Cat:biological;EN:Podophyllotoxin;MW:414.41 + <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 +------------------------------------------------------------------------------ Cat:biological;EN:Warfarin;MW:308.333 + @@ -658,17 +658,17 @@ Cat:biological;EN:Baicalein;MW:270.24 Cat:biological;EN:Reserpine;MW:608.688 + <54,Ph,-4=?5,-2=?6,-4=?6,-3=?6,9=dl,11:N,7:NH,10:*/H^-60,{15^-60,16^60}:/*H, -@20,*\,O,!,//O,!,Ph,{-2,-3,-4}:/O!,{1,19~zf>rl}:/O!,18:*/COO!>lr + @20,*\,O,!,//O,!,Ph,{-2,-3,-4}:/O!,{1,19~zf>rl}:/O!,18:*/COO!>lr +------------------------------------------------------------------------------ Cat:biological;EN:Rotenone;MW:394.423 + <-60,?5,{-3,-2,-3,-4}=?6,{7,9,-2,-4}=dl,{3,17}=dr, -{2,13,16}:O,10://O,{11^-60,12^60}:*/H,{-2,-3}:/O!,@1,*\,/_,!! + {2,13,16}:O,10://O,{11^-60,12^60}:*/H,{-2,-3}:/O!,@1,*\,/_,!! +------------------------------------------------------------------------------ Cat:biological;EN:Pyrethrin I;MW:328.452 + <30,?3,{3^35~wf,3^-35~zf}:/_,@1,*\,!!,?!, -@2,\*,//O,!,O,-36~zb,|,?5,-2=dl,-1:/_,-3://O,@-2,\,!4,{-1,-3}=dl + @2,\*,//O,!,O,-36~zb,|,?5,-2=dl,-1:/_,-3://O,@-2,\,!4,{-1,-3}=dl +------------------------------------------------------------------------------ Cat:biological;EN:Oseltamivir;MW:312.40 + @@ -677,14 +677,14 @@ Cat:biological;EN:Oseltamivir;MW:312.40 Cat:biological;EN:Paclitaxel;MW:853.918 + ?6,5=dl,@3,#1,36,45,45,45,45,##,&5,-4=?6,-4=?4,-1=wb,-3=wf,-1:O, -4:??,6:/_,{3^-60,15}:*/OH,8:/*H^-60,9:*/_^60,10://O, -@1,\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph, -@7,\*,O,-45,//O,60,Ph,11:*/OCO!>rl,12:/*OCO!^-15>lr + 4:??,6:/_,{3^-60,15}:*/OH,8:/*H^-60,9:*/_^60,10://O, + @1,\,O,!,//O,!,*/OH,!,/Ph,60~wf,NH,-60,//O,60,Ph, + @7,\*,O,-45,//O,60,Ph,11:*/OCO!>rl,12:/*OCO!^-15>lr +------------------------------------------------------------------------------ Cat:biological;EN:Mevastatin;MW:390.52 + <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,@5,\*,O,60,//O,!,*/_,!2 +------------------------------------------------------------------------------ Cat:biological;EN:Sesamine;MW:354.35 + @@ -698,7 +698,7 @@ Cat:biological;EN:Morphine;MW:285.343 Cat:biological;EN:Quinine;MW:324.424 + <30,Ph,3=Ph,7:N,6:/O!, -@10,\,*/OH,/H~zf^-60,!,|,?6,2:N,1:*/H^60,@4,*\,!!,@2,165~zf,60,&5~zb + @10,\,*/OH,/H~zf^-60,!,|,?6,2:N,1:*/H^60,@4,*\,!!,@2,165~zf,60,&5~zb +------------------------------------------------------------------------------ Cat:biological;EN:Atoropin;MW:289.375 + @@ -711,7 +711,7 @@ Cat:biological;EN:Colchicine;MW:399.443 Cat:biological;EN:Lycorine;MW:287.315 + <30,Ph,-4=?6,-2=?6,6=?5,(9,12)=?5[3],13=dl,8:N,{15,17}:O, -9:/*H^180,10:*/H^60,13:*/OH,14:/*OH + 9:/*H^180,10:*/H^60,13:*/OH,14:/*OH +------------------------------------------------------------------------------ Cat:biological;EN:Ibotenic acid;MW:158.113 + @@ -733,8 +733,8 @@ Cat:biological;EN:Psilocybin;MW:284.248 Cat:biological;EN:Tetrodotoxine;MW:319.27 + #1,<60,-90,60,-30`1.15,150,60,&1,@3,-135,60,-30`1.15,150,&4, -@10,\,O,60`1.33,60,&($3)~si_,@8,-15~si_,O,&12,##, -@9,45,-60,OH,1^120://NH,{5~zf^-15,7,9^-75,12,13~zf}:/OH,{2,6^180}:NH + @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 +------------------------------------------------------------------------------ Cat:biological;EN:Aflatoxin B1;MW:312.27 + @@ -747,37 +747,37 @@ Cat:biological;EN:Aflatoxin B1;MW:312.27 Cat:antibiotics;EN:Vancomycin;MW:1449.25 + <-30,#1,!12,{1,3,12}=zf,7=wf,/H^-60,60,*/OH,60, - Ph,-4:/Cl,@-3,\,O,!,Ph,@-4,\,O,!,Ph,-1^15:/Cl,@-3,\,/*OH,*/H^-60,&1, - @7,&26,@$1,60,//O,60,NH,60,/*H,*/COOH^180,-60, - Ph,{-2,-4}:/OH,@-1,\,Ph,-5:/OH,@-2,&4,##, - {3^40,6,9,12}://O,{2,5,8,11}:NH,{1,4^180}:*/H,{7^-60,10^60,14^60}:/*H, - @10,*\^-60,60,//O,!,NH2,@13,*\,NH,!,//O,!,/??!,*/H^60,!~zf,NH,!, - @23,\,O,!,|,?6`.7,2:O,3^10:/!OH,{4,5}:/OH, - @-1,\,O,!,|,?6`.7,6:O,{3^35,5}:/_,3^-35:/NH2,4:/OH + 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 +------------------------------------------------------------------------------ Cat:biological;EN:Maitotoxin;MW:3425.86 + <55.8,?6,-4=?7 ,{-4,-3,-3,-3}=?6,@-3,\,!3,?6,{-4,-3,-3,-3}=?6,@-3,\,?6,-3=?6, - @-3,\,!3,60,<-30,?6,-3=?6,@-3,30,<30,?6,{-3,-3}=?6,-3=?7,{-4,-3,-3}=?6, - @-2,\,?6,-3=?6,-3=?7,{-3,-3}=?6,-3=?8,-3=dl,{-5,-3,-3,-3}=?6, - {5,7,15,16,23,24,32,40,41,48,49,58,59,72,73,82,83,90,91,99, - 100,107,113,114,122,123,130,131,140,141,148,149}:O, - {1^60,2,26,28,29,51,54,61,63,68,75^60,78,109}:*/OH, - {11,20,35,45,52,55,65,69,86}:/*OH,{47,57,71}:/*H^60, - {3,8,13,17,21,33,38,42,56,70,84,92,101,106,111,128,138,142,146,150}:/*H^-60, - {4,14,22,34,39,43,81,89,98,102,116,121,125,129,133}:*/H^60, - {6,46,50,53,60,67,74}:*/H^-60, - {9,18,85,93,112,139,143,147}:*/_`1^60, - {80,88,97,115,120,124}:/*_`1^-60,108:*/_`1^-60, - @$6,\,|,!11,60~dr,-60,60,OH,2:/*OH,{7,10}:*/OH,{1,3}:*/_,{8~zf,11~dm,12}:/_, - @6,\,O,30,SOO,30,"O{Na}", - @$36,-45~zf,O,30,SOO,30,"O{Na}", - @$150,\,|,!7,{1,2}:/*OH,4:*/_,5:/*_,7=dl + @-3,\,!3,60,<-30,?6,-3=?6,@-3,30,<30,?6,{-3,-3}=?6,-3=?7,{-4,-3,-3}=?6, + @-2,\,?6,-3=?6,-3=?7,{-3,-3}=?6,-3=?8,-3=dl,{-5,-3,-3,-3}=?6, + {5,7,15,16,23,24,32,40,41,48,49,58,59,72,73,82,83,90,91,99, + 100,107,113,114,122,123,130,131,140,141,148,149}:O, + {1^60,2,26,28,29,51,54,61,63,68,75^60,78,109}:*/OH, + {11,20,35,45,52,55,65,69,86}:/*OH,{47,57,71}:/*H^60, + {3,8,13,17,21,33,38,42,56,70,84,92,101,106,111,128,138,142,146,150}:/*H^-60, + {4,14,22,34,39,43,81,89,98,102,116,121,125,129,133}:*/H^60, + {6,46,50,53,60,67,74}:*/H^-60, + {9,18,85,93,112,139,143,147}:*/_`1^60, + {80,88,97,115,120,124}:/*_`1^-60,108:*/_`1^-60, + @$6,\,|,!11,60~dr,-60,60,OH,2:/*OH,{7,10}:*/OH,{1,3}:*/_,{8~zf,11~dm,12}:/_, + @6,\,O,30,SOO,30,"O{Na}", + @$36,-45~zf,O,30,SOO,30,"O{Na}", + @$150,\,|,!7,{1,2}:/*OH,4:*/_,5:/*_,7=dl +------------------------------------------------------------------------------ Cat:biological;EN:Okadaic acid;MW:805.00 + <30,?6,@4,?6,@-4,\,!3,<-12,?5,@-3,<-12,?6,-3=?6,@-3,*\,!3, - ?6,@-4,?6,@6,\,!,/*Me^-40,*/OH^20,!,//O,!1,OH, - 3=wb,11=dl,15=dr,17=wf,19=wf,38=wb,{5,7,16,24,25,33,42}:O, - 32:*/H^60,10:/Me,{12,31}:*/_,27://_,37:/*_,28:/OH,{3,29}:/*OH + ?6,@-4,?6,@6,\,!,/*Me^-40,*/OH^20,!,//O,!1,OH, + 3=wb,11=dl,15=dr,17=wf,19=wf,38=wb,{5,7,16,24,25,33,42}:O, + 32:*/H^60,10:/Me,{12,31}:*/_,27://_,37:/*_,28:/OH,{3,29}:/*OH +------------------------------------------------------------------------------ diff --git a/graphics/mcf2graph/mcf_exa_soc.mf b/graphics/mcf2graph/mcf_exa_soc.mf index 581833d27b..b6bc26a348 100644 --- a/graphics/mcf2graph/mcf_exa_soc.mf +++ b/graphics/mcf2graph/mcf_exa_soc.mf @@ -1,17 +1,15 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2021.04.18 +% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2021.05.05 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -input mcf2graph.mf; %%% it must be version 4.63 -message "* mcf_exa_soc 2021.04.18"; +input mcf2graph.mf; %%% it must be version 4.64 +message "* mcf_exa_soc 2021.05.05"; message ""; %------------------------------------------------------------------------------ fsize:=(35mm,24mm); max_blength:=4.5mm; +tag1:="J"; tag2:="C"; tag3:="fm"; tag4:="mw"; tag5:="EN"; tag6:="MW"; %------------------------------------------------------------------------------ %%%%sw_fframe:=1; -tag1:="J"; tag2:="C"; tag3:="fm"; tag4:="mw"; tag5:="EN"; tag6:="MW"; -%%%% atomfont:="uhvb8r"; -%%%% atomfont:="cmtt8"; %%%% outputformat:="png"; hppp:=vppp:=0.1; outputtemplate:="%j-%3c.png"; %%ext(defaultfont:="uhvr8r"; defaultscale:=.6; label.lrt(inf_EN,(-2bp,1.5bp));) %------------------------------------------------------------------------------ @@ -38,9 +36,10 @@ beginfont("f+:mcf_data_base","t:n","v:5") % 'f+'=keep file open if check(mc)=0: MC(scantokens(mc)) fi % 'v:5' select No.5 endfont %****************************************************************************** +%%%%forever: % All for i=6 upto 155: % No.6 - No.155 beginfont("f+:mcf_data_base","v:*") % 'f+'=keep file open - if check(mc)=0: MC(scantokens(mc)) fi % 'v:0' no selection + if check(mc)=0: MC(scantokens(mc)) fi % 'v:*' no selection endfont % exitif f_EOF=1; % exit if file end endfor diff --git a/graphics/mcf2graph/mcf_example.pdf b/graphics/mcf2graph/mcf_example.pdf index e29e57298f..3307bc7cd8 100644 Binary files a/graphics/mcf2graph/mcf_example.pdf and b/graphics/mcf2graph/mcf_example.pdf differ diff --git a/graphics/mcf2graph/mcf_example.tex b/graphics/mcf2graph/mcf_example.tex index b6ea719116..c0874a757c 100644 --- a/graphics/mcf2graph/mcf_example.tex +++ b/graphics/mcf2graph/mcf_example.tex @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2021.04.18 +% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2021.05.05 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \documentclass[a4paper]{article} \usepackage{graphicx} @@ -8,7 +8,7 @@ \edef\jobname{mcf_exa_soc}% \usepackage{mcf_setup} %-------------------------------- -\pdfpkresolution=1200 +%%%%\pdfpkresolution=1200 %-------------------------------- %%%%\edef\f@ext{pk}% \edef\f@ext{mps}% @@ -46,9 +46,9 @@ \openin\@auxf=\jobname-info.aux% \CONT@true% \loop% -\read\@auxf to \@info% -\ifeof\@auxf\CONT@false\else\@sfor\@info{\tag@var\@list}% - %------------------------------------------------------------ +\read\@auxf to \info% +\ifeof\@auxf\CONT@false\else% + \infotovar{\info}% \begin{picture}(3750,3350)% \put(20,3000){\footnotesize\bf \the\f@num:\EN}% \put(20,2750){\labelM MW:\mw { / }FM:\fm}% diff --git a/graphics/mcf2graph/mcf_man_soc.mf b/graphics/mcf2graph/mcf_man_soc.mf index f2f874ee85..3fff89f92e 100644 --- a/graphics/mcf2graph/mcf_man_soc.mf +++ b/graphics/mcf2graph/mcf_man_soc.mf @@ -1,9 +1,9 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2021.04.18 +% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2021.05.05 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -input mcf2graph.mf; %% it must be version 4.63 +input mcf2graph.mf; %% it must be version 4.64 % ** use data base file 'mcf_data_base.mcf' -message "mcf_man_soc 2021.04.18"; message ""; +message "mcf_man_soc 2021.05.05"; message ""; %------------------------------------------------------------------------ sw_mframe:=0; sw_expand:=0; @@ -1312,28 +1312,28 @@ endfont %*************************************************************************** sw_calc:=1; ext(defaultfont:="uhvr8r"; defaultscale:=.75; - label.urt("NO = "&decimal(char_num),(0.01w,0.60h)); - label.urt("EN = "&inf_EN ,(0.01w,0.57h)); - label.urt("MW = "&inf_MW ,(0.01w,0.54h)); - label.urt("mw = "&cal_MW ,(0.01w,0.51h)); - label.urt("fm = "&cal_FM ,(0.01w,0.48h)); - label.urt("w = "&decimal(w) ,(0.01w,0.45h)); - label.urt("h = "&decimal(h) ,(0.01w,0.42h)); - label.urt("n = "&decimal(n) ,(0.01w,0.39h)); + label.urt("NO = "&decimal(char_num),(0.01w,0.55h)); + label.urt("EN = "&inf_EN ,(0.01w,0.52h)); + label.urt("MW(D) = "&inf_MW ,(0.01w,0.49h)); + label.urt("MW(C) = "&cal_MW ,(0.01w,0.46h)); + label.urt("FM(C) = "&cal_FM ,(0.01w,0.43h)); + label.urt("w = "&decimal(w) ,(0.01w,0.40h)); + label.urt("h = "&decimal(h) ,(0.01w,0.37h)); + label.urt("n = "&decimal(n) ,(0.01w,0.34h)); label.urt("ratio_thickness_bond = "&decimal(ratio_thickness_bond), - (0.01w,0.36h)); + (0.01w,0.31h)); label.urt("ratio_atom_bond = "&decimal(ratio_atom_bond), - (0.01w,0.33h)); + (0.01w,0.28h)); label.urt("ratio_bondgap_bond = "&decimal(ratio_bondgap_bond), - (0.01w,0.30h)); + (0.01w,0.25h)); label.urt("ratio_chain_ring = "&decimal(ratio_chain_ring), - (0.01w,0.27h)); - label.urt("sw_fframe = "&decimal(sw_fframe),(0.01w,0.24h)); - label.urt("sw_aframe = "&decimal(sw_aframe),(0.01w,0.21h)); - label.urt("sw_trimming = "&decimal(sw_trimming),(0.01w,0.18h)); - label.urt("mc1= "&mc1,(0.01w,0.12h)); - label.urt("mc2= "&mc2,(0.01w,0.09h)); - label.urt("mc3= "&mc3,(0.01w,0.06h)); + (0.01w,0.22h)); + label.urt("sw_fframe = "&decimal(sw_fframe),(0.01w,0.19h)); + label.urt("sw_aframe = "&decimal(sw_aframe),(0.01w,0.16h)); + label.urt("sw_trimming = "&decimal(sw_trimming),(0.01w,0.13h)); + label.urt("mc1= "&mc1,(0.01w,0.09h)); + label.urt("mc2= "&mc2,(0.01w,0.06h)); + label.urt("mc3= "&mc3,(0.01w,0.03h)); ) %*************************************************************************** beginfont("EN:Ampicillin","MW:349.405", @@ -1341,8 +1341,9 @@ beginfont("EN:Ampicillin","MW:349.405", ": 3^45:/*H,1://O^15,5:/*COOH^-18,6:??,", ": @4,*\^15,NH,!,//O,!,/*NH2,!,Ph" ) - fsize:=(72mm,110mm); - blength:=7mm; + sw_output:=None; + fsize:=(72mm,85mm); + blength:=6mm; if check(mc)=0: MCat(0.5,0.95)(scantokens(mc)) fi endfont %*************************************************************************** @@ -1350,8 +1351,9 @@ beginfont("EN:Cholesterol","MW:386.65", ": <30,?6,{-4,-2}=?6,-4=?5,7=dl, ", ": 10:/*H^180,11:/*H^-60,17:/*H^-54, ", ": 1:*/OH,{4,12}:*/_^60,@-1,18,/*_,-60,!3,?!") - fsize:=(72mm,110mm); - blength:=7mm; + sw_output:=None; + fsize:=(72mm,85mm); + blength:=5.5mm; if check(mc)=0: MCat(0.5,0.95)(scantokens(mc)) fi endfont %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% diff --git a/graphics/mcf2graph/mcf_manual.pdf b/graphics/mcf2graph/mcf_manual.pdf index 34896448cd..a952e91f00 100644 Binary files a/graphics/mcf2graph/mcf_manual.pdf and b/graphics/mcf2graph/mcf_manual.pdf differ diff --git a/graphics/mcf2graph/mcf_manual.tex b/graphics/mcf2graph/mcf_manual.tex index f96a5357cf..e5842f9eac 100644 --- a/graphics/mcf2graph/mcf_manual.tex +++ b/graphics/mcf2graph/mcf_manual.tex @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format manual by Akira Yamaji 2021.04.18 +% Molecular Coding Format manual by Akira Yamaji 2021.05.05 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \documentclass[a4paper]{article} \usepackage[pdftex]{graphicx} @@ -12,8 +12,8 @@ %---------------------------------------------------------------------------- %%%%\pdfpkresolution=1200 %---------------------------------------------------------------------------- -\edef\fext{pk}% **** for proof print (fast) -%%%%\edef\fext{mps}% **** for final print (it takes long time) +%%%%\edef\fext{pk}% **** for proof print (fast) +\edef\fext{mps}% **** for final print (it takes long time) %---------------------------------------------------------------------------- %%%%\edef\fext{png}% %%%%\edef\fext{svg}% @@ -54,9 +54,9 @@ }% %--------------------------------------------------------------------------- \def\put@char{% - \begin{picture}(75,130)% - \put(0,120){\bf [\NO]\EN}% - \put(5,115){\small\tt FM:\fm{ }MW:\mw}% + \begin{picture}(75,100)% + \put(0,95){\bf [\NO]\EN}% + \put(5,90){\small\tt FM:\fm{ }MW:\mw}% \put(5,0){\MCFgraph}% \end{picture}% }% @@ -1470,7 +1470,6 @@ endfont \subsection{Metafont/Metapost souce file} \index{mcf2graph.mf}% \index{sw\_output}% -\index{sw\_file\_open}% \index{tag}% \index{var}% \begin{verbatim} @@ -1608,9 +1607,13 @@ Cat:biological;EN:Linoleic acid;MW:280.45 \index{mi}% \index{w}% \index{h}% +\index{Info1}% +\index{Info2}% +\index{Info\_t}% \begin{verbatim} sw_output:=Info1; % tag1:var1;tag2:var2 sw_output:=Info2; % tag1;tag2 var1;var2 + sw_output:=Info_t; % tag1:var1;tag2:var2 / output 'temp-info.aux' \end{verbatim} \paragraph{(Command line)} \begin{verbatim} @@ -1671,6 +1674,7 @@ h : font height \noindent% \newpage \subsection{Metafont aux file output} +\index{Mfont}% \paragraph{(Insert option parameter setting)} \begin{verbatim} sw_output:=Mfont; @@ -1731,11 +1735,69 @@ if check(mc)=0: MC(scantokens(mc)) fi endfont \end{verbatim} %------------------------------------------------------------------------ +\noindent% +\newpage +\subsection{MCF aux file output(1)} +\paragraph{(Insert option parameter setting)} +\index{Mcode}% +\begin{verbatim} +sw_output:=Mcode; +\end{verbatim} +\paragraph{(Command line)} +\index{Mcode\_t}% +\begin{verbatim} + >mpost -s ahlength=8 FILENAME (sw_output=Mcode) +\end{verbatim} +\paragraph{(Output)} +\begin{verbatim} +file name = 'mcf_exa_soc-001-Adenine-mc.aux' + +<30,?6,3=?5,{1,3,5,9}=dl,{2,6,9}:N,5:/NH2,7:NH +\end{verbatim} +%------------------------------------------------------------------------ +\subsection{MCF aux file output(2)} +\paragraph{(Insert option parameter setting)} +\begin{verbatim} +beginfont("f:mcf_data_base","t:EN","v:Adenine") + sw_output:=Mcode_t; +endfont +\end{verbatim} +%----------------------------------------------------------------------- +\paragraph{(Lualatex example)} +%----------------------------------------------------------------------- +\begin{verbatim} +%----------------------------------------------------------------------- +\begin{mplibcode} + beginfont("f:mcf_data_base","t:EN","v:Vancomycin") + sw_output:=Mcode_t; %%%% output temp-mc.aux %%%% + endfont; +\end{mplibcode} +%----------------------------------------------------------------------- +\verbatiminput{temp-mc.aux} +%----------------------------------------------------------------------- +\end{verbatim} +%----------------------------------------------------------------------- +\paragraph{(Output)} +%----------------------------------------------------------------------- +\begin{verbatim} +file name = 'temp-mc.aux' + +<-30,#1,!12,{1,3,12}=zf,7=wf,/H^-60,60,*/OH,60, + Ph,-4:/Cl,@-3,\,O,!,Ph,@-4,\,O,!,Ph,-1^15:/Cl,@-3,\,/*OH,*/H^-60,&1, + @7,&26,@$1,60,//O,60,NH,60,/*H,*/COOH^180,-60, + Ph,{-2,-4}:/OH,@-1,\,Ph,-5:/OH,@-2,&4,##, + {3^40,6,9,12}://O,{2,5,8,11}:NH,{1,4^180}:*/H,{7^-60,10^60,14^60}:/*H, + @10,*\^-60,60,//O,!,NH2,@13,*\,NH,!,//O,!,/??!,*/H^60,!~zf,NH,!, + @23,\,O,!,|,?6`.7,2:O,3^10:/!OH,{4,5}:/OH, + @-1,\,O,!,|,?6`.7,6:O,{3^35,5}:/_,3^-35:/NH2,4:/OH +\end{verbatim} +%------------------------------------------------------------------------ \newpage \noindent% \subsection{Report output} \paragraph{(Insert option parameter setting)} \index{sw\_output}% +\index{Report}% \begin{verbatim} sw_output:=Report; \end{verbatim} @@ -1798,6 +1860,8 @@ endfont \subsection{MOL file output} \paragraph{(Insert option parameter setting)} \index{sw\_output}% +\index{MOL2k}% +\index{MOL3k}% \begin{verbatim} sw_output:=MOL2k; % MOL(V2000) sw_output:=MOL3k; % MOL(V3000) @@ -1848,6 +1912,7 @@ M END %---------------------------------------------------------------------------- \newpage \subsection{LuaTeX file example} +\index{None}% %############################################################################ \begin{verbatim} \documentclass{article} diff --git a/graphics/mcf2graph/mcf_mplib_exa.pdf b/graphics/mcf2graph/mcf_mplib_exa.pdf index 8c6aaac13a..92420313d8 100644 Binary files a/graphics/mcf2graph/mcf_mplib_exa.pdf and b/graphics/mcf2graph/mcf_mplib_exa.pdf differ diff --git a/graphics/mcf2graph/mcf_mplib_exa.tex b/graphics/mcf2graph/mcf_mplib_exa.tex index 71f5f26909..93ac0e0f1f 100644 --- a/graphics/mcf2graph/mcf_mplib_exa.tex +++ b/graphics/mcf2graph/mcf_mplib_exa.tex @@ -1,18 +1,19 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2021.04.18 +% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2021.05.05 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% ** mcf2graph.mf must be version 4.63 +% ** mcf2graph.mf must be version 4.64 % ** use mcf_data_base.mcf \documentclass{article} %------------------------------------------------------------------------------ \usepackage{luamplib}% \usepackage[T1]{fontenc}% -\usepackage{textcomp}% +\usepackage{textcomp,verbatim,mcf_setup}% \mplibcodeinherit{enable}% \mplibverbatim{enable}% \mplibnumbersystem{double}% \everymplib{% if unknown Ph1: input mcf2graph.mf; fi + tag1:="J"; tag2:="C"; tag3:="fm"; tag4:="mw"; tag5:="EN"; tag6:="MW"; sw_output:=None; sw_fframe:=4; max_blength:=4.5mm; @@ -46,56 +47,52 @@ \subsection{Chlorophyll a} \noindent% \begin{verbatim} -beginfont("f:mcf_data_base","t:EN","v:Chlorophyll a") +beginfont("f:mcf_data_base","t:EN","v:Chlorophyll a", + ":,||,{4,11,17,23}:red,27:green") %%%% change color of atoms %%%% fsize:=(100mm,45mm); if check(mc)=0: MC(scantokens(mc)) fi - ext( - defaultscale:=0.8; - label.lrt("FM(C): "&cal_FM,(0,h-5mm)); - label.lrt("MW(C): "&cal_MW,(0,h-9mm)); - label.lrt("MW(D): "&inf_MW,(0,h-13mm)); - ) + ext(defaultscale:=0.8; + label.lrt("FM(C): "&cal_FM,(0,h-5mm)); + label.lrt("MW(C): "&cal_MW,(0,h-9mm)); + label.lrt("MW(D): "&inf_MW,(0,h-13mm));) endfont \end{verbatim} %------------------------------------------------------------------------------------ \begin{mplibcode} -beginfont("f:mcf_data_base","t:EN","v:Chlorophyll a") +beginfont("f:mcf_data_base","t:EN","v:Chlorophyll a", + ":,||,{4,11,17,23}:red,27:green") %%%% change color of atoms %%%% fsize:=(100mm,45mm); if check(mc)=0: MC(scantokens(mc)) fi - ext( - defaultscale:=0.8; - label.lrt("FM(C): "&cal_FM,(0,h-5mm)); - label.lrt("MW(C): "&cal_MW,(0,h-9mm)); - label.lrt("MW(D): "&inf_MW,(0,h-13mm)); - ) + ext(defaultscale:=0.8; + label.lrt("FM(C): "&cal_FM,(0,h-5mm)); + label.lrt("MW(C): "&cal_MW,(0,h-9mm)); + label.lrt("MW(D): "&inf_MW,(0,h-13mm));) endfont \end{mplibcode} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\subsection{Okadaic acid} +\subsection{Dinophysistoxin-1} \noindent% \begin{verbatim} -beginfont("f:mcf_data_base","t:EN","v:Okadaic acid") +beginfont("f:mcf_data_base","t:EN","v:Okadaic acid","EN:Dinophysistoxin-1", + "MW:819",":,@38,*\,-1=red") %%%% add methyl group (color red) %%%% fsize:=(150mm,35mm); if check(mc)=0: MC(scantokens(mc)) fi - ext( - defaultscale:=0.8; - label.lrt("FM(C): "&cal_FM,(0,h-5mm)); - label.lrt("MW(C): "&cal_MW,(0,h-9mm)); - label.lrt("MW(D): "&inf_MW,(0,h-13mm)); - ) + ext(defaultscale:=0.8; + label.lrt("FM(C): "&cal_FM,(0,h-5mm)); + label.lrt("MW(C): "&cal_MW,(0,h-9mm)); + label.lrt("MW(D): "&inf_MW,(0,h-13mm));) endfont; \end{verbatim} %---------------------------------------------------------------------------- \begin{mplibcode} -beginfont("f:mcf_data_base","t:EN","v:Okadaic acid") +beginfont("f:mcf_data_base","t:EN","v:Okadaic acid","EN:Dinophysistoxin-1", + "MW:819",":,@38,*\,-1=red") %%%% add methyl group (color red) %%%% fsize:=(150mm,35mm); if check(mc)=0: MC(scantokens(mc)) fi - ext( - defaultscale:=0.8; - label.lrt("FM(C): "&cal_FM,(0,h-5mm)); - label.lrt("MW(C): "&cal_MW,(0,h-9mm)); - label.lrt("MW(D): "&inf_MW,(0,h-13mm)); - ) + ext(defaultscale:=0.8; + label.lrt("FM(C): "&cal_FM,(0,h-5mm)); + label.lrt("MW(C): "&cal_MW,(0,h-9mm)); + label.lrt("MW(D): "&inf_MW,(0,h-13mm));) endfont; \end{mplibcode} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% @@ -128,12 +125,10 @@ beginfont("EN:Erythromycin","MW:733.93", %------------------------------------------------------------------ fsize:=(120mm,30mm); if check(mc)=0: MC(scantokens(mc)) fi - ext( - defaultscale:=0.8; - label.lrt("FM(C): "&cal_FM,(0,h-5mm)); - label.lrt("MW(C): "&cal_MW,(0,h-9mm)); - label.lrt("MW(D): "&inf_MW,(0,h-13mm)); - ) + ext(defaultscale:=0.8; + label.lrt("FM(C): "&cal_FM,(0,h-5mm)); + label.lrt("MW(C): "&cal_MW,(0,h-9mm)); + label.lrt("MW(D): "&inf_MW,(0,h-13mm));) endfont; \end{mplibcode} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% @@ -162,12 +157,10 @@ beginfont("EN:Paclitaxel","MW:853.918", %--------------------------------------------------------------------- fsize:=(120mm,30mm); if check(mc)=0: MC(scantokens(mc)) fi - ext( - defaultscale:=0.8; - label.lrt("FM(C): "&cal_FM,(0,h-5mm)); - label.lrt("MW(C): "&cal_MW,(0,h-9mm)); - label.lrt("MW(D): "&inf_MW,(0,h-13mm)); - ) + ext(defaultscale:=0.8; + label.lrt("FM(C): "&cal_FM,(0,h-5mm)); + label.lrt("MW(C): "&cal_MW,(0,h-9mm)); + label.lrt("MW(D): "&inf_MW,(0,h-13mm));) endfont \end{mplibcode} %---------------------------------------------------------------------------- @@ -190,86 +183,70 @@ beginfont("EN:Kekulene","MW:600.7", ": {8,12,14,16,18,22,24,26,28,32,34,36,38,42,44,46,48,52,54,56,58}=dl ") fsize:=(120mm,25mm); if check(mc)=0: MC(scantokens(mc)) fi - ext( - defaultscale:=0.8; - label.lrt("FM(C): "&cal_FM,(0,h-5mm)); - label.lrt("MW(C): "&cal_MW,(0,h-9mm)); - label.lrt("MW(D): "&inf_MW,(0,h-13mm)); - ) + ext(defaultscale:=0.8; + label.lrt("FM(C): "&cal_FM,(0,h-5mm)); + label.lrt("MW(C): "&cal_MW,(0,h-9mm)); + label.lrt("MW(D): "&inf_MW,(0,h-13mm));) endfont \end{mplibcode} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \newpage %---------------------------------------------------------------------------- -\subsection{Vancomycin} +\subsection{Maitotoxin} \noindent% -%---------------------------------------------------------------------------- +%-------------------------------------------------------------------------------- \begin{verbatim} -% extract from molecular data base file 'mcf_data_base.mcf' -EN:Vancomycin;MW:1449.25 -+ -<-30,#1,!12,{1,3,12}=zf,7=wf,/H^-60,60,*/OH,60, - Ph,-4:/Cl,@-3,\,O,!,Ph,@-4,\,O,!,Ph,-1^15:/Cl,@-3,\,/*OH,*/H^-60,&1, - @7,&26,@$1,60,//O,60,NH,60,/*H,*/COOH^180,-60, - Ph,{-2,-4}:/OH,@-1,\,Ph,-5:/OH,@-2,&4,##, - {3^40,6,9,12}://O,{2,5,8,11}:NH,{1,4^180}:*/H,{7^-60,10^60,14^60}:/*H, - @10,*\^-60,60,//O,!,NH2,@13,*\,NH,!,//O,!,/??!,*/H^60,!~zf,NH,!, - @23,\,O,!,|,?6`.7,2:O,3^10:/!OH,{4,5}:/OH, - @-1,\,O,!,|,?6`.7,6:O,{3^35,5}:/_,3^-35:/NH2,4:/OH -+------------------------------------------------------------------------------ -\end{verbatim} -%---------------------------------------------------------------------------- +%-------------------------------------------------------------------------------- \begin{mplibcode} -beginfont("f:mcf_data_base","t:EN","v:Vancomycin") -fsize:=(150mm,40mm); - if check(mc)=0: MC(scantokens(mc)) fi - ext( - defaultscale:=0.8; - label.lrt("FM(C): "&cal_FM,(0,h-4mm)); - label.lrt("MW(C): "&cal_MW,(0,h-8mm)); - label.lrt("MW(D): "&inf_MW,(0,h-12mm)); - ) -endfont; + beginfont("f:mcf_data_base","t:EN","v:Maitotoxin") + sw_output:=Mcode_t; %%%% output temp-mc.aux %%%% + endfont; + beginfont("f:mcf_data_base","t:EN","v:Maitotoxin") + sw_output:=Info_t; %%%% output temp-info.aux %%%% + if check(mc)=0: MC(scantokens(mc)) fi + endfont +\end{mplibcode} +\verbatiminput{temp-mc.aux} %%%% input temp-mc.aux %%%% +\begin{mplibcode} + beginfont("f:mcf_data_base","t:EN","v:Maitotoxin") + fsize:=(120mm,60mm); fmargin:=(0,3mm); sw_fframe:=1; + if check(mc)=0: MC(scantokens(mc)) fi %%%% output font %%%% + endfont \end{mplibcode} -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\subsection{Maitotoxin} -\noindent% %-------------------------------------------------------------------------------- -\begin{verbatim} -% extract from molecular data base file 'mcf_data_base.mcf' -EN:Maitotoxin;MW:3425.86 -+ -<55.8,?6,-4=?7 ,{-4,-3,-3,-3}=?6,@-3,\,!3,?6,{-4,-3,-3,-3}=?6,@-3,\,?6,-3=?6, - @-3,\,!3,60,<-30,?6,-3=?6,@-3,30,<30,?6,{-3,-3}=?6,-3=?7,{-4,-3,-3}=?6, - @-2,\,?6,-3=?6,-3=?7,{-3,-3}=?6,-3=?8,-3=dl,{-5,-3,-3,-3}=?6, - {5,7,15,16,23,24,32,40,41,48,49,58,59,72,73,82,83,90,91,99, - 100,107,113,114,122,123,130,131,140,141,148,149}:O, - {1^60,2,26,28,29,51,54,61,63,68,75^60,78,109}:*/OH, - {11,20,35,45,52,55,65,69,86}:/*OH,{47,57,71}:/*H^60, - {3,8,13,17,21,33,38,42,56,70,84,92,101,106,111,128,138,142,146,150}:/*H^-60, - {4,14,22,34,39,43,81,89,98,102,116,121,125,129,133}:*/H^60, - {6,46,50,53,60,67,74}:*/H^-60, - {9,18,85,93,112,139,143,147}:*/_`1^60, - {80,88,97,115,120,124}:/*_`1^-60,108:*/_`1^-60, - @$6,\,|,!11,60~dr,-60,60,OH,2:/*OH,{7,10}:*/OH,{1,3}:*/_,{8~zf,11~dm,12}:/_, - @6,\,O,30,SOO,30,"O{Na}", - @$36,-45~zf,O,30,SOO,30,"O{Na}", - @$150,\,|,!7,{1,2}:/*OH,4:*/_,5:/*_,7=dl -+------------------------------------------------------------------------------ +\newread\auxfile% +\openin\auxfile=temp-info.aux %%%% input temp-info.aux %%%% +\read\auxfile to \info% +\infotovar{\info} %%%% info to variables %%%% +\closein\auxfile% +{\tt ** EN:\EN \quad MW(C):\MW \quad MW(D):\mw \quad FM(C):\fm}% +%-------------------------------------------------------------------------------- \end{verbatim} %-------------------------------------------------------------------------------- \begin{mplibcode} -beginfont("f:mcf_data_base","t:EN","v:Maitotoxin") - fsize:=(170mm,55mm); - if check(mc)=0: MC(scantokens(mc)) fi - ext( - defaultscale:=0.8; - label.lrt("FM(C): "&cal_FM,(0,.8h-5mm)); - label.lrt("MW(C): "&cal_MW,(0,.8h-9mm)); - label.lrt("MW(D): "&inf_MW,(0,.8h-13mm)); - ) -endfont + beginfont("f:mcf_data_base","t:EN","v:Maitotoxin") + sw_output:=Mcode_t; %%%% output temp-mc.aux %%%% + endfont; + beginfont("f:mcf_data_base","t:EN","v:Maitotoxin") + sw_output:=Info_t; %%%% output temp-info.aux %%%% + if check(mc)=0: MC(scantokens(mc)) fi + endfont +\end{mplibcode} +\verbatiminput{temp-mc.aux} %%%% input temp-mc.aux %%%% +\begin{mplibcode} + beginfont("f:mcf_data_base","t:EN","v:Maitotoxin") + fsize:=(120mm,60mm); fmargin:=(0,3mm); sw_fframe:=1; + if check(mc)=0: MC(scantokens(mc)) fi %%%% output font %%%% + endfont \end{mplibcode} +%-------------------------------------------------------------------------------- +\newread\auxfile% +\openin\auxfile=temp-info.aux %%%% input temp-info.aux %%%% +\read\auxfile to \info% +\infotovar{\info} %%%% info to variables %%%% +\closein\auxfile% +{\tt ** EN:\EN \quad MW(C):\MW \quad MW(D):\mw \quad FM(C):\fm}% +%-------------------------------------------------------------------------------- %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \newpage \subsection{TCA cycle} @@ -278,20 +255,20 @@ endfont beginfont("EN:TCA cycle") fsize:=(160mm,75mm); max_blength:=5mm; -%------------------------------------------------------------------------ +%-------------------------------------------------------------------------------- COOH:='(//O,!,OH); HOCO:='(OH,!,//O,); -MCat(0.33, 1)(<30,HOCO,!,//O,!2,COOH) -MCat(0.66, 1)(<30,HOCO,!4,COOH,@-4`1,\,COOH,4:/OH^-165) -MCat(1, 1)(<30,HOCO,!2,!~dr,!,COOH,@-4`1,\,COOH) -MCat(1, 0.55)(<30,HOCO,!4,COOH,@-4,\`1,COOH) -MCat(1, 0.05)(<30,HOCO,!3,//O,!,COOH,@-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) -%------------------------------------------------------------------------- +MCat(0.33, 1)(<30,HOCO,!,//O,!2,COOH) % Oxaloacetate +MCat(0.66, 1)(<30,HOCO,!4,COOH,@-4`1,\,COOH,4:/OH^-165) % Citrate +MCat(1, 1)(<30,HOCO,!2,!~dr,!,COOH,@-4`1,\,COOH) % cis-Aconitate +MCat(1, 0.55)(<30,HOCO,!4,COOH,@-4,\`1,COOH) % Isocitrate +MCat(1, 0.05)(<30,HOCO,!3,//O,!,COOH,@-4,\`1,COOH) % Oxalosuccinate +MCat(0.66,0.05)(<30,HOCO,!3,//O,!,COOH) % alfa-Ketoglutarate +MCat(0.33,0.05)(<30,HOCO,!3,//O,!,"{S-CoA}") % Succinyl-CoA +MCat(0, 0.05)(<30,HOCO,!3,COOH) % Succinate +MCat(0, 0.55)(<30,HOCO,!,!~dr,!,COOH) % Fumarate +MCat(0, 1)(<30,HOCO,!3,COOH,3:/OH) % L-Malate +%-------------------------------------------------------------------------------- ext( defaultfont:="uhvr8r"; defaultscale:=0.75; @@ -346,16 +323,16 @@ fsize:=(160mm,75mm); max_blength:=5mm; COOH:='(//O,!,OH); HOCO:='(OH,!,//O,); -MCat(0.33, 1)(<30,HOCO,!,//O,!2,COOH) -MCat(0.66, 1)(<30,HOCO,!4,COOH,@-4`1,\,COOH,4:/OH^-165) -MCat(1, 1)(<30,HOCO,!2,!~dr,!,COOH,@-4`1,\,COOH) -MCat(1, 0.55)(<30,HOCO,!4,COOH,@-4,\`1,COOH) -MCat(1, 0.05)(<30,HOCO,!3,//O,!,COOH,@-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) +MCat(0.33, 1)(<30,HOCO,!,//O,!2,COOH) % Oxaloacetate +MCat(0.66, 1)(<30,HOCO,!4,COOH,@-4`1,\,COOH,4:/OH^-165) % Citrate +MCat(1, 1)(<30,HOCO,!2,!~dr,!,COOH,@-4`1,\,COOH) % cis-Aconitate +MCat(1, 0.55)(<30,HOCO,!4,COOH,@-4,\`1,COOH) % Isocitrate +MCat(1, 0.05)(<30,HOCO,!3,//O,!,COOH,@-4,\`1,COOH) % Oxalosuccinate +MCat(0.66,0.05)(<30,HOCO,!3,//O,!,COOH) % alfa-Ketoglutarate +MCat(0.33,0.05)(<30,HOCO,!3,//O,!,"{S-CoA}") % Succinyl-CoA +MCat(0, 0.05)(<30,HOCO,!3,COOH) % Succinate +MCat(0, 0.55)(<30,HOCO,!,!~dr,!,COOH) % Fumarate +MCat(0, 1)(<30,HOCO,!3,COOH,3:/OH) % L-Malate ext( defaultfont:="uhvr8r"; defaultscale:=0.75; diff --git a/graphics/mcf2graph/mcf_setup.sty b/graphics/mcf2graph/mcf_setup.sty index 930a76e1fd..57bcca621c 100644 --- a/graphics/mcf2graph/mcf_setup.sty +++ b/graphics/mcf2graph/mcf_setup.sty @@ -1,6 +1,7 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% mcf_setup.sty for input aux file by Akira Yamaji 2020.04.04 +% mcf_setup.sty for input aux file by Akira Yamaji 2021.05.05 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +%------------------------------------ \edef\@J{J} \edef\Job{}% 1 \edef\@C{C} \edef\Char{}% 2 %------------------------------------ @@ -72,6 +73,8 @@ }% %----------------------------------------------------------------------------- \def\z@num#1{\ifnum#1<10 00\the#1\else\ifnum#1<100 0\the#1\else \the#1\fi\fi}% +%----------------------------------------------------------------------------- +\def\infotovar#1{\@sfor#1{\tag@var\@list}}% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % sfor : modified latex2e kernel program control % @for => @sfor delimiter ',' => ';' -- cgit v1.2.3