From 272d21375e83d59014b6591075291d172bbfa007 Mon Sep 17 00:00:00 2001 From: Norbert Preining Date: Mon, 19 Apr 2021 03:01:15 +0000 Subject: CTAN sync 202104190301 --- graphics/mcf2graph/CHANGELOG | 17 +- graphics/mcf2graph/README | 33 +- graphics/mcf2graph/mcf2graph.mf | 284 ++++++++-------- graphics/mcf2graph/mcf_data_base.mcf | 638 +++++++++++++++++------------------ graphics/mcf2graph/mcf_exa_soc.mf | 50 ++- graphics/mcf2graph/mcf_example.pdf | Bin 319847 -> 319877 bytes graphics/mcf2graph/mcf_example.tex | 5 +- graphics/mcf2graph/mcf_man_soc.mf | 8 +- graphics/mcf2graph/mcf_manual.pdf | Bin 374447 -> 375534 bytes graphics/mcf2graph/mcf_manual.tex | 183 ++++++---- graphics/mcf2graph/mcf_mplib_exa.pdf | Bin 195848 -> 195927 bytes graphics/mcf2graph/mcf_mplib_exa.tex | 10 +- 12 files changed, 651 insertions(+), 577 deletions(-) (limited to 'graphics') diff --git a/graphics/mcf2graph/CHANGELOG b/graphics/mcf2graph/CHANGELOG index a7aceeeb69..79a088b7db 100644 --- a/graphics/mcf2graph/CHANGELOG +++ b/graphics/mcf2graph/CHANGELOG @@ -1,6 +1,21 @@ ******************************************************************************* - Changelog of mcf2graph software package by Akira Yamaji 2021-04-04 + Changelog of mcf2graph software package by Akira Yamaji 2021-04-18 ******************************************************************************* +[ver. 4.63 / 2021-04-18] + -add option parameter sw_output + sw_calc =1 => sw_output=None + sw_aux_out=1 => sw_output=Info1 + sw_aux_out=2 => sw_output=Info2 + sw_rep_out=1 => sw_output=Report + sw_mol_out=1 => sw_output=MOL2k + sw_mol_out=2 => sw_output=MOL3k + -delete option parameters + sw_calc,sw_aux_out,sw_rep_out,sw_mol_out, + sw_file_open + -change molecular data base format + end MCF : "-" => "+" + -update MCF manual,example + [ver. 4.62 / 2021-04-04] -add molecular data base file 'mcf_data_base.mcf' diff --git a/graphics/mcf2graph/README b/graphics/mcf2graph/README index 16e950065f..44b86eb694 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 : 4.62 2021-04-04 + version : 4.63 2021-04-18 E-mail : mcf2graph@gmail.com Located at : http://www.ctan.org/pkg/mcf2graph ******************************************************************************** @@ -24,14 +24,17 @@ use pk font for proof print use mps file for final print make file 'mcf_man_soc-***.mps' before typeset - >mpost -s mcf_man_soc.mf + >mpost mcf_man_soc.mf ( 7) mcf_man_soc.mf Molecular difinition file for mcf_manual.tex ( 8) mcf_manual.pdf PDF of (4) (used pdftex(LaTeX),makeindex) - ( 9) mcf_example.tex LaTeX example, + ( 9) mcf_example.tex LaTeX example make file 'mcf_exa_soc-info.aux' before typeset >mpost -s ahlength=1 mcf_exa_soc.mf make file 'mcf_exa_soc-***.mps' before typeset - >mpost -s mcf_exa_soc.mf + >mpost mcf_exa_soc.mf + (for metafont) + make file 'mcf_exa_soc-mf.aux' before typeset + >mpost -s ahlength=7 mcf_exa_soc.mf (10) mcf_exa_soc.mf Metafont/Metapost souce file for mcf_example.tex (11) mcf_example.pdf PDF of (8) typeset with pdftex(LaTeX) (12) mcf_mplib_exa.tex luamplib(LuaLaTeX) example @@ -39,21 +42,21 @@ 3. How to use mcf2graph with Metapost Minimum requirement to run mcf2graph : mpost.exe,mpost.dll,mpost.mp,plain.mp - ( 1) >mpost -s bboxmargin=0 FILENAME => output no graphic file + ( 1) >mpost FILENAME => output eps(.mps) file ( 2) >mpost -s bboxmargin=1 FILENAME => output first font only (for test) - ( 3) >mpost -s ahangle=0 FILENAME => output eps file (.mps default) - ( 4) >mpost -s ahangle=1 FILENAME => output png file (600dpi) - ( 5) >mpost -s ahangle=13 FILENAME => output png file (1200dpi) - ( 6) >mpost -s ahangle=2 FILENAME => output svg file - ( 7) >mpost -s ahangle=3 FILENAME => output eps file (.eps) - ( 8) >mpost -s ahlength=1 FILENAME => output aux file + ( 3) >mpost -s ahangle=1 FILENAME => output png file (600dpi) + ( 4) >mpost -s ahangle=11 FILENAME => output png file (1200dpi) + ( 5) >mpost -s ahangle=2 FILENAME => output svg file + ( 6) >mpost -s ahangle=3 FILENAME => output eps(.eps) file + ( 7) >mpost -s ahlength=1 FILENAME => output info-aux file tag1:var1;tag2:var2; - ( 9) >mpost -s ahlength=2 FILENAME => output aux file + ( 8) >mpost -s ahlength=2 FILENAME => output aux file tag1;tag2; var1;var2; - (10) >mpost -s ahlength=3 FILENAME => output report file - (11) >mpost -s ahlength=5 FILENAME => output mol file(V2000) - (12) >mpost -s ahlength=6 FILENAME => output mol file(V3000) + ( 9) >mpost -s ahlength=3 FILENAME => output report file + (10) >mpost -s ahlength=5 FILENAME => output mol file(V2000) + (11) >mpost -s ahlength=6 FILENAME => output mol file(V3000) + (12) >mpost -s ahlength=7 FILENAME => output mf-aux file (13) >mpost -s labeloffset=1 FILENAME => use plain.mp 'label','drawarrow' (14) >mpost -s labeloffset=2 FILENAME => atomfont="uhvr8r" diff --git a/graphics/mcf2graph/mcf2graph.mf b/graphics/mcf2graph/mcf2graph.mf index 2388b2f278..0c935ab56a 100644 --- a/graphics/mcf2graph/mcf2graph.mf +++ b/graphics/mcf2graph/mcf2graph.mf @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% mcf2graph ver 4.62 Copyright (c) 2013-2021 Akira Yamaji +% mcf2graph ver 4.63 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, @@ -22,9 +22,8 @@ % This package is located at : http://www.ctan.org/pkg/mcf2graph % Suggestion or request mail to : mcf2graph@gmail.com %-------------------------------------------------------------------------------------------------- -% Set output no image file : mpost -s bboxmargin=0 FILENAME +% Set outputformat to "eps"(.mps) : mpost FILENAME % Set output first font only : mpost -s bboxmargin=1 FILENAME -% Set outputformat to "eps"(.mps) : mpost -s ahangle=0 FILENAME % Set outputformat to "png" : mpost -s ahangle=1 FILENAME % Set outputformat to "svg" : mpost -s ahangle=2 FILENAME % Set outputformat to "eps" (.eps) : mpost -s ahangle=3 FILENAME @@ -33,12 +32,12 @@ % Set output report : mpost -s ahlength=3 FILENAME % Set output MOL(V2000) : mpost -s ahlength=5 FILENAME % Set output MOL(V3000) : mpost -s ahlength=6 FILENAME -% Set output souce file for metafont : mpost -s ahlength=7 FILENAME +% Set output aux file for metafont : mpost -s ahlength=7 FILENAME % Set to use plain.mp (label,arrow) : mpost -s labeloffset=1 FILENAME % Set to use plain.mp (label,arrow,atom) : mpost -s labeloffset=2 FILENAME %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% tracingstats:=1; -message "* This is mcf2graph ver 4.62 2021.04.04"; +message "* This is mcf2graph ver 4.63 2021.04.18"; %------------------------------------------------------------------------------------------------- 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; @@ -47,23 +46,22 @@ numeric save_num[],comD[][],parD[][],adrD[][],cntD[],tbl_atom[],tbl_group[][],f_ 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,out_file_aux,blank_str,temp_str, - out_file_rep,out_file_mpc,aux_delimiter,atomfont,mpfont,s_tag,s_var,cal_FM,cal_MW,cal_MI, +string save_str[],tbl_atom_str[],strD[],tag[],file_name_output,blank_str,temps,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; picture mol_stru[],atom_picture,save_picture,temp_picture; path arrow_path,dottedline_path,line_path,arrow_head; %------------------------------------------------------------------------------------------------- -char_num:=str_cnt:=tbl_cnt:=proc_end:=mangle:=sw_calc:=sw_ext_all:=0; -sw_numberA:=sw_numberB:=sw_aux_out:=sw_expand:=sw_fframe:=sw_mframe:=sw_aframe:=sw_trimming:=0; -sw_rep_out:=sw_mol_out:=sw_group_off:=sw_single:=sw_arrow_emu:=sw_file_open:=0; +char_num:=str_cnt:=tbl_cnt:=proc_end:=mangle:=0; +sw_numberA:=sw_numberB:=sw_expand:=sw_fframe:=sw_mframe:=sw_aframe:=sw_trimming:=sw_ext_all:=0; +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:=";"; +aux_max:=max_inf_num:=20; aux_delimiter:=";"; blank_str:= " "; for i=1 upto aux_max: tag[i]:=""; endfor -blank_str:= " "; dum:=(-4091,0); +None:=11; Info1:=21; Info2:=22; Report:=31; MOL2k:=41; MOL3k:=42; Mfont:=51; %------------------------------------------------------------------------------------------------- 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("="); @@ -98,35 +96,25 @@ if (known green)and(known ahlength): color color_list[]; prologues:=3; mpfont:="uhvr8r"; - %----------------------------------------------------------------------------------------- atomfont:=defaultfont:=""; - out_file_aux:=jobname&"-info.aux"; - out_file_mpc:=jobname&"-mpc.txt"; - out_file_rep:=jobname&"-report.txt"; - def file_mol_output= jobname&"-"&fit_zero(char_num)&"-"&inf_EN&".mol" enddef; %--default ahangle=45--------------------------------------------------------------------- if ahangle=0: outputformat:="eps"; % eps format(.mps) - elseif ahangle=11: outputformat:="png"; hppp:=vppp:=0.24; % png format(300dpi) elseif ahangle=1: outputformat:="png"; hppp:=vppp:=0.12; % png format(600dpi) - elseif ahangle=12: outputformat:="png"; hppp:=vppp:=0.10; % png format(720dpi) - elseif ahangle=13: outputformat:="png"; hppp:=vppp:=0.06; % png format(1200dpi) - elseif ahangle=14: outputformat:="png"; hppp:=vppp:=0.04; % png format(1800dpi) - elseif ahangle=15: outputformat:="png"; hppp:=vppp:=0.03; % png format(2400dpi) + 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) fi %--default ahlength=4--------------------------------------------------------------------- - if ahlength=1: sw_aux_out:=1; bboxmargin:=0; % output aux file - elseif ahlength=2: sw_aux_out:=2; bboxmargin:=0; % output aux file(fixed mode) - elseif ahlength=3: sw_rep_out:=1; bboxmargin:=0; % output report - elseif ahlength=5: sw_mol_out:=1; bboxmargin:=0; % output MOL(V2000) - elseif ahlength=6: sw_mol_out:=2; bboxmargin:=0; % output MOL(V3000) + 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=5: sw_output:=MOL2k; % output MOL(V2000) + elseif ahlength=6: sw_output:=MOL3k; % output MOL(V3000) + elseif ahlength=7: sw_output:=Mfont; % output Mfont fi %-- default bboxmargin=2------------------------------------------------------------------ - if bboxmargin=0: def shipit = enddef; % No image file - elseif bboxmargin=1: proc_end:=1; % output first font only - elseif bboxmargin=3: def shipit = enddef;proc_end:=1; % No image file ,first font only - fi + if bboxmargin=1: proc_end:=1; fi % output first font only %--default labeloffset=3------------------------------------------------------------------ if labeloffset=1: defaultfont:=mpfont; % mpost label elseif labeloffset=2: defaultfont:=atomfont:=mpfont; % mpost label,atom @@ -163,21 +151,20 @@ fi clearit; %-------------------------------------------------------------------------------------------------- if f_MP=1: - if bboxmargin=0: message "* output no image file"; - elseif bboxmargin=1: message "* output first font only"; - elseif bboxmargin=3: message "* no image,first only"; - fi + if bboxmargin=1: message "* output first font only"; fi message "* jobname="&jobname; message "* numbersystem="&numbersystem; - if ahlength=1: message "* output aux file"; - message "* out_file_aux="&out_file_aux; - message "* aux_delimiter="&aux_delimiter; - elseif ahlength=2: message "* output report file"; - message "* out_file_rep="&out_file_rep; - elseif ahlength=5: message "* output MOL file(V2000)"; - message "* "&jobname&"-nnn-"&"inf_EN"&".mol"; - elseif ahlength=6: message "* output MOL file(V3000)"; - message "* "&jobname&"-nnn-"&"inf_EN"&".mol"; + if ahlength=1: 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=5: message "* output MOL file(V2000)"; + message "* "&jobname&"-nnn-"&"inf_EN"&".mol"; + ef ahlength=6: message "* output MOL file(V3000)"; + message "* "&jobname&"-nnn-"&"inf_EN"&".mol"; + ef ahlength=7: message "* output mf file"; + message "* mf file name="&jobname&"-mf.aux"; fi message "* outputformat="&outputformat; if outputformat="png": message "* hppp="&decimal(hppp)&"/vppp="&decimal(vppp); fi @@ -221,8 +208,8 @@ def_com(-4090)(_com,_jp_atom,_jp_absA,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_line,_t si,dl,dl_,dr,dr_,db,dm,dm_,tm,wf,wb,bd,bz,zf,zb,dt,wv,nl,vf,vb,nb,si_,wf_,wb_,zf_,zb_,wv_,bd_); %-------------------------------------------------------------------------------------------------- def parameter_list= - sw_rep_out,sw_numberA,sw_numberB,sw_mframe,sw_aux_out,sw_expand,sw_mol_out,sw_calc, - sw_single,sw_ext_all,sw_aframe,sw_fframe,sw_group_off,sw_trimming,sw_arrow_emu,sw_file_open, + sw_numberA,sw_numberB,sw_mframe,sw_expand,sw_output, + sw_single,sw_ext_all,sw_aframe,sw_fframe,sw_group_off,sw_trimming,sw_arrow_emu, ratio_atom_bond,ratio_thickness_bond,ratio_char_bond,ratio_chain_ring,ratio_bondgap_bond, ratio_hash_black,ratio_hashgap_bond,ratio_thickness_char,ratio_wedge_bond,ratio_atomgap_atom, lonepairdiam,lonepairspace,blength,offset_atom,offset_wedge,max_blength,offset_hash_gap, @@ -265,23 +252,23 @@ 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,temps_a,t_tag; + file_name_input,t_tag,f_close; numeric at_semicol[]; - string info[],mc[],temps,temps_a,mc,file_name_input,t_tag; + string info[],mc[],temps,mc,file_name_input,t_tag; %------------------------------------------------------------------------------------------------ def ext=ext_to_font enddef; def add=add_to_molecule enddef; def '=read_ud enddef; %------------------------------------------------------------------------------------------------ inf_NO:=inf_EN:=inf_JN:=inf_MW:=inf_FM:=inf_CAS:=inf_USE:=inf_EXA:=inf_EXB:="-"; - mc:=cal_MW:=cal_MI:=cal_FM:=""; + mc:=t_tag:=file_name_input:=cal_MW:=cal_MI:=cal_FM:=""; %------------------------------------------------------------------------------------------------ parts_cnt:=parts_usr_start; parts_int:=parts_int_start; %------------------------------------------------------------------------------------------------ char_num:=char_num+1; store_par(parameter_list); - f_ext:=cntM:=mc_row:=inf_num:=0; + f_ext:=cntM:=mc_row:=inf_num:=f_EOF:=0; f_close:=1; for list=s: inf_num:=inf_num+1; info[inf_num]:=list; mc[inf_num]:=""; endfor %------------------------------------------------------------------------------------------------ for j=1 upto inf_num: @@ -296,9 +283,10 @@ def beginfont(text s)= ef at_colon>=1: s_tag:=substring (0,at_colon-1) of info[j]; s_var:=substring (at_colon,length(info[j])) of info[j]; - if s_tag="f": if f_MP=1: file_name_input:=s_var&".mcf"; fi - ef s_tag="t": if f_MP=1: t_tag:=s_var; fi - ef s_tag="v": if f_MP=1: nA:=extract_data(t_tag,s_var); fi + if s_tag="f": if f_MP=1: file_name_input:=s_var&".mcf"; fi + ef s_tag="f+": if f_MP=1: file_name_input:=s_var&".mcf"; f_close:=0; fi + ef s_tag="t": if f_MP=1: t_tag:=s_var; fi + ef s_tag="v": if f_MP=1: pickup_data_unit(t_tag,s_var); fi else: if known scantokens("inf_"&s_tag): scantokens("inf_"&s_tag):=s_var; fi fi fi @@ -308,77 +296,77 @@ def beginfont(text s)= enddef; %================================================================================================== def endfont= - if cntM>=1: - %----------------------------------------------------------------------------------------- - if sw_ext_all=1: ext_to_font(EXT_ALL); fi - if sw_trimming>=1: - nA:=nC:=4095; nB:=nD:=-4095; - for i=1 upto cntM: - if xpart(posM[1][i])nB: nB:=xpart(posM[2][i]); fi - if ypart(posM[1][i])nD: nD:=ypart(posM[2][i]); fi - endfor - font_wd:=nB-nA+2margin_lr; - font_ht:=nD-nC+2margin_tb; - fsize:=(font_wd,font_ht); + if (sw_output=0)or(sw_output=None): + if cntM>=1: + if sw_ext_all=1: ext_to_font(EXT_ALL); fi + if sw_trimming>=1: + nA:=nC:=4095; nB:=nD:=-4095; + for i=1 upto cntM: + if xpart(posM[1][i])nB: nB:=xpart(posM[2][i]); fi + if ypart(posM[1][i])nD: nD:=ypart(posM[2][i]); fi + endfor + font_wd:=nB-nA+2margin_lr; + font_ht:=nD-nC+2margin_tb; + fsize:=(font_wd,font_ht); + for i=1 upto cntM: + posM[0][i]:=posM[0][i]+(margin_lr-nA,margin_tb-nC); + posM[1][i]:=posM[1][i]+(margin_lr-nA,margin_tb-nC); + endfor + fi + %---------------------------------------------------------------------------------------- + if f_MP=0: beginchar(char_num,font_wd/bp*bp#,font_ht/bp*bp#,0) + else: beginfig(char_num) w:=charwd:=font_wd; h:=charht:=font_ht; chardp:=0; + if (sw_fframe<>1)and(sw_fframe<>3): draw_corner((0,0),w,h,0.05bp); fi + fi + if (sw_fframe=1)or(sw_fframe=3): draw_frame((0,0),w,h,thickness_fframe); fi + if (sw_fframe=2)or(sw_fframe=3): + draw_frame((margin_lr,margin_tb),w-2margin_lr,h-2margin_tb,thickness_fframe); + fi for i=1 upto cntM: - posM[0][i]:=posM[0][i]+(margin_lr-nA,margin_tb-nC); - posM[1][i]:=posM[1][i]+(margin_lr-nA,margin_tb-nC); + addto currentpicture also mol_stru[i] shifted posM[0][i]; mol_stru[i]:=nullpicture; + if sw_mframe=1: ext(draw_frame(p[i],w[i],h[i],thickness_mframe)) fi endfor + if f_ext=1: addto currentpicture also mol_stru[0]; mol_stru[0]:=nullpicture; fi + %----------------------------------------------------------------------------------------- + else: + font_wd:=xpart(fsize); font_ht:=ypart(fsize); + if f_MP=0: beginchar(char_num,font_wd/bp*bp#,font_ht/bp*bp#,0) + else: beginfig(char_num) w:=charwd:=font_wd; h:=charht:=font_ht; + fi + draw (0,h)--(0,0)--(w,0)--(w,h)--(0,h)--(w,0) wpcs thickness_fframe; fi - %---------------------------------------------------------------------------------------- - if f_MP=0: beginchar(char_num,font_wd/bp*bp#,font_ht/bp*bp#,0) - else: beginfig(char_num) w:=charwd:=font_wd; h:=charht:=font_ht; chardp:=0; - if (sw_fframe<>1)and(sw_fframe<>3): draw_corner((0,0),w,h,0.05bp); fi - fi - if (sw_fframe=1)or(sw_fframe=3): draw_frame((0,0),w,h,thickness_fframe); fi - if (sw_fframe=2)or(sw_fframe=3): - draw_frame((margin_lr,margin_tb),w-2margin_lr,h-2margin_tb,thickness_fframe); - fi - for i=1 upto cntM: - addto currentpicture also mol_stru[i] shifted posM[0][i]; mol_stru[i]:=nullpicture; - if sw_mframe=1: ext(draw_frame(p[i],w[i],h[i],thickness_mframe)) fi - endfor - if f_ext=1: addto currentpicture also mol_stru[0]; mol_stru[0]:=nullpicture; fi %----------------------------------------------------------------------------------------- - else: - font_wd:=xpart(fsize); font_ht:=ypart(fsize); - if f_MP=0: beginchar(char_num,font_wd/bp*bp#,font_ht/bp*bp#,0) - else: beginfig(char_num) w:=charwd:=font_wd; h:=charht:=font_ht; - fi - draw (0,h)--(0,0)--(w,0)--(w,h)--(0,h)--(w,0) wpcs thickness_fframe; + endchar; + clearit; + %----------------------------------------------------------------------------------------------- + %% 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); + %----------------------------------------------------------------------------------------------- fi - %----------------------------------------------------------------------------------------- - endchar; - clearit; restore_par(parameter_list); - endgroup; if proc_end=1: scantokens("bye"); fi - %----------------------------------------------------------------------------------------------- -%% 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); - %----------------------------------------------------------------------------------------------- + endgroup; enddef; %------------------------------------------------------------------------------------------------- -vardef extract_data(expr t,v)= - save data_cnt,f_end,semicol_cnt,cond,n_var; - f_end:=data_cnt:=semicol_cnt:=cond:=at_semicol[0]:=0; +def pickup_data_unit(expr t,v)= + begingroup + save data_unit_cnt,f_end,semicol_cnt,cond,n_var; + f_end:=data_unit_cnt:=semicol_cnt:=cond:=at_semicol[0]:=inf_num:=0; if t="n": n_var:=scantokens(v); fi forever: - temps:=readfrom file_name_input; - exitif temps=EOF; + temps:=readfrom file_name_input; if temps=EOF: f_EOF:=1; fi exitif temps=EOF; if subc(1,temps)="%": - ef subc(1,temps)="*": f_end:=1; ef subc(1,temps)="+": - data_cnt:=data_cnt+1; - if t="n": if n_var=0: cond:=1; else: if data_cnt=n_var: cond:=1; fi fi + data_unit_cnt:=data_unit_cnt+1; + if v="*": cond:=1; + ef t="n": if data_unit_cnt=n_var: cond:=1; fi else: if v=scantokens("inf_"&t): cond:=1; fi fi if cond=1: forever: - temps:=readfrom file_name_input; - exitif subc(1,temps)="-"; + temps:=readfrom file_name_input; exitif temps=EOF; exitif subc(1,temps)="+"; mc_row:=mc_row+1; n_fw:=scan_char(" ",temps,1,1); mc_indent[mc_row]:=n_fw-1; @@ -387,27 +375,30 @@ vardef extract_data(expr t,v)= endfor f_end:=1; else: - forever: temps:=readfrom file_name_input; exitif subc(1,temps)="-"; endfor + forever: + temps:=readfrom file_name_input; exitif temps=EOF; exitif subc(1,temps)="+"; + endfor fi else: semicol_cnt:=0; for i=1 upto length(temps): if subc(i,temps)=";": semicol_cnt:=semicol_cnt+1; at_semicol[semicol_cnt]:=i; fi endfor - for i=1 upto semicol_cnt+1: - if i<=semicol_cnt: temps_a:=substring (at_semicol[i-1],at_semicol[i]-1) of temps; - else: temps_a:=substring (at_semicol[semicol_cnt],length(temps)) of temps; + inf_num:=semicol_cnt+1; + for i=1 upto inf_num: + if i<=semicol_cnt: info[i]:=substring (at_semicol[i-1],at_semicol[i]-1) of temps; + else: info[i]:=substring (at_semicol[semicol_cnt],length(temps)) of temps; fi - at_colon:=scan_char(":",temps_a,0,1); - s_tag:=substring (0,at_colon-1) of temps_a; - s_var:=substring (at_colon,length(temps_a)) of temps_a; + at_colon:=scan_char(":",info[i],0,1); + s_tag:=substring (0,at_colon-1) of info[i]; + s_var:=substring (at_colon,length(info[i])) of info[i]; if known scantokens("inf_"&s_tag): scantokens("inf_"&s_tag):=s_var; fi endfor fi exitif f_end=1; endfor - if sw_file_open=0: closefrom file_name_input; fi - data_cnt + if f_close=1: closefrom file_name_input; fi + endgroup; enddef; %-------------------------------------------------------------------------------------------------- vardef scan_char(expr c,s,d,n)= @@ -845,7 +836,9 @@ def MC(text TXT)= pair temp_p; %----------------------------------------------------------------------------------------------- if (sw_numberA>=1)or(sw_numberB>=1): ratio_atom_bond:=0.25; fi - if (sw_expand=1)or(sw_mol_out>=1): expand_set; crR:=1; else: crR:=-ratio_chain_ring; fi + if (sw_expand=1)or(sw_output=MOL2k)or(sw_output=MOL3k): + expand_set; crR:=1; else: crR:=-ratio_chain_ring; + fi cntA:=cntB:=cnt_group:=cntC:=0; strD[0]:="C"; str_cnt:=2000; %----------------------------------------------------------------------------------------------- font_wd:=xpart(fsize); @@ -944,7 +937,7 @@ def MC(text TXT)= mol_stru[cntM]:=currentpicture; clearit; endgroup; - if ((sw_aux_out>=1)or(sw_rep_out=1)or(sw_mol_out>=1)or(sw_calc=1)): proc_calc; fi + if cntM=1: if (sw_output>=None)and(sw_output<=Mfont): proc_output(sw_output); fi fi enddef; %------------------------------------------------------------------------------------------------- def add_group= @@ -1516,10 +1509,10 @@ vardef erase_brace(expr ATOM)= fi enddef; %================================================================================================= -def proc_calc= +def proc_output(expr n)= begingroup - save warning_cnt,knownA,bondC,tmp_wtp,bond_cnt,hideH_cnt; - hideH_cnt:=warning_cnt:=num_MW:=num_MI:=cen_MW:=cen_MI:=tbl_atom_max:=0; + save knownA,bondC,tmp_wtp,bond_cnt,warning_cnt,hideH_cnt; + 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 for i=1 upto cntA: @@ -1587,23 +1580,28 @@ def proc_calc= else: num_MW:=cen_MW; cal_MW:=fdr(6)(cen_MW)&"*100"; fi if cen_MI<40: cal_MI:=substring (0,10) of decimal(num_MI); else: num_MI:=cen_MI; cal_MI:=fdr(8)(cen_MI)&"*100"; fi - if (sw_aux_out>=1)and(cntM=1): proc_auxfile_out; fi - if (sw_rep_out=1)and(cntM=1): proc_report_out; fi - if (sw_mol_out>=1)and(cntM=1): proc_mol_out; fi + %------------------------------------------------------------------------------------- + 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= +def proc_auxfile_out(expr n)= message "["&decimal(char_num)&"]:"&inf_EN; - file_name_output:=out_file_aux; + file_name_output:=jobname&"-info.aux"; %-------------------------------------------------------------------------------------- - if (char_num=1)and(sw_aux_out=2): + if (char_num=1)and(n=2): 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 (sw_aux_out=1)or(sw_aux_out=3): &tag[i]&":" fi + if n=1: &tag[i]&":" fi %------------------------------------------- if tag[i]="J": & jobname ef tag[i]="C": & decimal(char_num) @@ -1630,7 +1628,6 @@ def proc_auxfile_out= ef tag[i]="MC": & inf_MC fi endfor - if sw_aux_out=3: for i=1 upto inf_num: &aux_delimiter&info[i] endfor; fi enddef; %================================================================================================= vardef round_auto(expr n)= @@ -1638,11 +1635,11 @@ vardef round_auto(expr n)= elseif (n<400)and(n>-400): round(n*10)/10 else: round(n) fi enddef; %------------------------------------------------------------------------------------------------- -def proc_report_out= +def proc_report_out(expr n)= message "["&decimal(char_num)&"]:"&inf_EN; - file_name_output:=out_file_rep; + file_name_output:=jobname&"-report.txt"; printf "==========================================================================="; - printf " No."&fdr(4)(char_num)&" / Name = "& inf_EN; + printf " No."&fdr(4)(char_num)&" / Name = "& inf_EN&" / file = "& file_name_input; if mc_row>=1: printf "---------------------------------------------------------------------------"; for i=1 upto mc_row: @@ -1702,11 +1699,11 @@ def proc_report_out= printf "==========================================================================="; enddef; %================================================================================================= -def proc_mol_out= +def proc_mol_out(expr n)= message "["&decimal(char_num)&"]:"&inf_EN; - file_name_output:=file_mol_output; + file_name_output:=jobname&"-"&fit_zero(char_num)&"-"&inf_EN&".mol"; %-V2000--------------------------------------------------------------------------------------- - if sw_mol_out=1: + if n=1: printf ""; printf " -MCFtoMOL- "&fsl(20)(info[1]); printf ""; printf fdr(3)(cntA)&fdr(3)(cntB)&" 0 0 0 0 0 0 0 0999 V2000"; for i=1 upto cntA: @@ -1721,7 +1718,7 @@ def proc_mol_out= endfor printf "M END"; %-V3000--------------------------------------------------------------------------------------- - elseif sw_mol_out=2: + elseif n=2: printf ""; printf " -MCFtoMOL- "&fsl(20)(info[1]); printf ""; printf " 0 0 0 0 0 999 V3000"; printf "M V30 BEGIN CTAB"; @@ -1743,6 +1740,19 @@ def proc_mol_out= printf "M V30 END BOND"; printf "M V30 END CTAB"; printf "M END"; fi enddef; +%================================================================================================= +def proc_mf_out(expr n)= + message "["&decimal(char_num)&"]:"&inf_EN; + file_name_output:=jobname&"-mf.aux"; + printf "beginfont(" + for i=1 upto inf_num: &ditto&info[i]&ditto&"," endfor ; + for i=1 upto mc_row: + printf ditto&": " if i=mc_row: &mc[i]&ditto&")"; else: &mc[i]&ditto&","; fi + endfor + printf "if check(mc)=0: MC(scantokens(mc)) fi"; + printf "endfont"; + if n=1: printf "%-------------------------------------------------------------------------"; fi +enddef; %------------------------------------------------------------------------------------------------- vardef fit_zero(expr n)=if n<=9: "00" elseif n<=99: "0" else: "" fi &decimal(n) enddef; %------------------------------------------------------------------------------------------------- diff --git a/graphics/mcf2graph/mcf_data_base.mcf b/graphics/mcf2graph/mcf_data_base.mcf index e10cf9c70d..015712b2df 100644 --- a/graphics/mcf2graph/mcf_data_base.mcf +++ b/graphics/mcf2graph/mcf_data_base.mcf @@ -1,507 +1,507 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% molecular data base file mcf_exa_data.mcf by Akira Yamaji 2021.04.04 +% molecular data base file mcf_data_base.mcf by Akira Yamaji 2021.04.18 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % tag1:var1;tag2:var2;tag3:var3 ..... % first character of line '%' comment out -% first character of line '+' begin MCF -% first character of line '-' end MCF +% first character of line '+' begin MCF , end MCF +% Cat = Category %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %============================================================================== % molecular data for mcf_example.tex No.1-155 %============================================================================== -EN:Adenine;MW:135.13 +Cat:biological;EN:Adenine;MW:135.13 + <30,?6,3=?5,{1,3,5,9}=dl,{2,6,9}:N,5:/NH2,7:NH -------------------------------------------------------------------------------- -EN:Guanine;MW:151.13 ++------------------------------------------------------------------------------ +Cat:biological;EN:Guanine;MW:151.13 + <30,?6,3=?5,{1,3,9}=dl,{2,9}:N,{6,7}:NH,5://O,1:/NH2 -------------------------------------------------------------------------------- -EN:Cytosine;MW:111.10 ++------------------------------------------------------------------------------ +Cat:biological;EN:Cytosine;MW:111.10 + <30,?6,{4,6}=dl,4:N,3://O,2:NH,5:/NH2 -------------------------------------------------------------------------------- -EN:Thymine;MW:126.11 ++------------------------------------------------------------------------------ +Cat:biological;EN:Thymine;MW:126.11 + <30,?6,3=dl,{2,6}:NH,{1,5}://O,4:/_ -------------------------------------------------------------------------------- -EN:Uracil;MW:112.09 ++------------------------------------------------------------------------------ +Cat:biological;EN:Uracil;MW:112.09 + <30,?6,6=dl,{3,5}://O,{2,4}:NH -------------------------------------------------------------------------------- -EN:Geraniol;MW:154.25 ++------------------------------------------------------------------------------ +Cat:biological;EN:Geraniol;MW:154.25 + <30,!8,OH,{2,6}=dr,{2,6}:/_ -------------------------------------------------------------------------------- -EN:Limonene;MW:136.24 ++------------------------------------------------------------------------------ +Cat:biological;EN:Limonene;MW:136.24 + <30,?6,2=dl,2:/_,@5,*\,/_,!! -------------------------------------------------------------------------------- -EN:l-Menthol;MW:156.27 ++------------------------------------------------------------------------------ +Cat:biological;EN:l-Menthol;MW:156.27 + <30,?6,2:/*?!,5:*/_,3:*/OH -------------------------------------------------------------------------------- -EN:Vanillin;MW:152.15 ++------------------------------------------------------------------------------ +Cat:biological;EN:Vanillin;MW:152.15 + <30,Ph,2:/OH,3:/O!,5:/CHO -------------------------------------------------------------------------------- -EN:Allicin;MW:162.28 ++------------------------------------------------------------------------------ +Cat:biological;EN:Allicin;MW:162.28 + <-30,!!,!2,SO,!,S,!2,!! -------------------------------------------------------------------------------- -EN:Stearic acid;MW:284.48 ++------------------------------------------------------------------------------ +Cat:biological;EN:Stearic acid;MW:284.48 + <30,!17,COOH -------------------------------------------------------------------------------- -EN:Linoleic acid;MW:280.45 ++------------------------------------------------------------------------------ +Cat:biological;EN:Linoleic acid;MW:280.45 + <30,!5,-30,-30,!,-30,-30,!7,COOH,{6,9}=dr -------------------------------------------------------------------------------- -EN:Sphingosine;MW:299.50 ++------------------------------------------------------------------------------ +Cat:biological;EN:Sphingosine;MW:299.50 + <30,!18,OH,14=dr,-3:*/OH,-2:/*NH2 -------------------------------------------------------------------------------- -EN:Tocopherol;MW:430.717 ++------------------------------------------------------------------------------ +Cat:biological;EN:Tocopherol;MW:430.717 + <30,Ph,3=?6,7:O,{1,2,5}:/_,8:/*_^60,6:/OH,@8,\,|,!12,{4,8}:/*_,12:/_ -------------------------------------------------------------------------------- -EN:Carotene;MW:536.8726 ++------------------------------------------------------------------------------ +Cat:biological;EN:Carotene;MW:536.8726 + <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:?? -------------------------------------------------------------------------------- -EN:Adrenalin;MW:183.21 ++------------------------------------------------------------------------------ +Cat:biological;EN:Adrenalin;MW:183.21 + <30,Ph,{1,6}:/OH,@4,\,*/OH,!2,NH,! -------------------------------------------------------------------------------- -EN:Caffeine;MW:194.194 ++------------------------------------------------------------------------------ +Cat:biological;EN:Caffeine;MW:194.194 + <30,?6,3=dl,{1,5}://O,-4=?5,-3=dl,7:N,{2,6,9}:N! -------------------------------------------------------------------------------- -EN:Nicotine;MW:162.23 ++------------------------------------------------------------------------------ +Cat:biological;EN:Nicotine;MW:162.23 + <30,Ph,2:N,@4,\,?5,8:N! -------------------------------------------------------------------------------- -EN:Capsaicin;MW:305.418 ++------------------------------------------------------------------------------ +Cat:biological;EN:Capsaicin;MW:305.418 + <30,Ph,1:/OH,6:/O!,@4,\,!,NH,!,//O,!7,?!,-3=dl -------------------------------------------------------------------------------- -EN:Thiamine;MW:300.81 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Gibberellin A3;MW:346.379 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Cholesterol;MW:386.664 ++------------------------------------------------------------------------------ +Cat:biological;EN:Cholesterol;MW:386.664 + <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,?! -------------------------------------------------------------------------------- -EN:Riboflavin;MW:376.37 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Resveratrol;MW:228.24 ++------------------------------------------------------------------------------ +Cat:biological;EN:Resveratrol;MW:228.24 + <30,Ph,@4,\,!!,!,Ph,{2,6,-3}:/OH -------------------------------------------------------------------------------- -EN:Glutathione;MW:307.33 ++------------------------------------------------------------------------------ +Cat:biological;EN:Glutathione;MW:307.33 + <-30,COOH,!,/*NH2,!3,//O,!,NH,!,*/!SH,!,//O,!,NH,!2,COOH -------------------------------------------------------------------------------- -EN:Hexaphenylbenzene;MW:534.6876 ++------------------------------------------------------------------------------ +Cat:synthetic;EN:Hexaphenylbenzene;MW:534.6876 + <30,Ph,{1,2,3,4,5,6}:/Ph -------------------------------------------------------------------------------- -EN:Kekulene;MW:600.7 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:18-Crown-6;MW:264.32 ++------------------------------------------------------------------------------ +Cat:synthetic;EN:18-Crown-6;MW:264.32 + <-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 -------------------------------------------------------------------------------- -EN:Porphyrin;MW:310.4 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Sulflower;MW:448.69 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Arsphenamine x5;MW:915.2 ++------------------------------------------------------------------------------ +Cat:synthetic;EN:Arsphenamine x5;MW:915.2 + <18,?5,{1,2,3,4,5}:As,{1,2,3,4,5}:/'(Ph,3:/NH2,4:/OH) -------------------------------------------------------------------------------- -EN:Melamine;MW:126.12 ++------------------------------------------------------------------------------ +Cat:synthetic;EN:Melamine;MW:126.12 + <30,Ph,{2,4,6}:N,{1,3,5}:/NH2 -------------------------------------------------------------------------------- -EN:Sudan red 1;MW:248.28 ++------------------------------------------------------------------------------ +Cat:synthetic;EN:Sudan red 1;MW:248.28 + <30,Ph,1=Ph,4:/OH,@3,\,N,!!,N,!,Ph -------------------------------------------------------------------------------- -EN:Basic blue 1;MW:319.86 ++------------------------------------------------------------------------------ +Cat:synthetic;EN:Basic blue 1;MW:319.86 + <30,Ph,3=Ph,6=Ph,2:S,5:N,{8,13}:/N?!,2:p_,@(4.2,1.5),Cl,n_^15 -------------------------------------------------------------------------------- -EN:Disperse violet 1;MW:238.25 ++------------------------------------------------------------------------------ +Cat:synthetic;EN:Disperse violet 1;MW:238.25 + <30,Ph,3=?6,-3=dr,9=Ph,{7,10}://O,{-1,-4}:/NH2 -------------------------------------------------------------------------------- -EN:Vat blue 1;MW:262.27 ++------------------------------------------------------------------------------ +Cat:synthetic;EN:Vat blue 1;MW:262.27 + <30,Ph,3=?5,@8,\\,?5,-3=dr,-3=Ph,{7,14}:NH,{9,11}://O -------------------------------------------------------------------------------- -EN:Atrazine;MW:215.7 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Atrazine;MW:215.7 + <30,Ph,{2,4,6}:N,5:/Cl,1:/NH!2,3:/NH!?! -------------------------------------------------------------------------------- -EN:BHC;MW:290.83 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:BHC;MW:290.83 + <30,?6`1.2,{1,3,4,6}:*/Cl,{2,5}:/*Cl -------------------------------------------------------------------------------- -EN:pp-DDT;MW:354.49 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:pp-DDT;MW:354.49 + <30,Ph,6:/Cl,@3,\,/CCl3,!,Ph,-3:/Cl -------------------------------------------------------------------------------- -EN:Endrin;MW:380.91 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Acrinathrin;MW:541.45 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Acrinathrin;MW:541.45 + <-30,?3,2^-35:*/_,2^35:/*_, @1,\,!~dl,!,//O,!,O,!,/CF3,!,CF3,@3,\,//O,!,O,!,/CN,!,Ph,@-4,\,O,-60,Ph -------------------------------------------------------------------------------- -EN:Cafenstrole;MW:350.4 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Cafenstrole;MW:350.4 + <30,Ph,{2,4,6}:/_,@3,\,SOO,!,|,?5,{2,5}=dl,{2,4,5}:N,@-2,\,//O,!,N,/!,!2 -------------------------------------------------------------------------------- -EN:Carfentrazone-ethyl;MW:412.19 ++------------------------------------------------------------------------------ +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:/_ -------------------------------------------------------------------------------- -EN:Carboxin;MW:235.301 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Carboxin;MW:235.301 + <30,?6,3=dl,2:S,5:O,4:/_,@3,\,//O,!,NH,!,Ph -------------------------------------------------------------------------------- -EN:Clomazone;MW:239.7 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Clomazone;MW:239.7 + <30,Ph,2:/Cl,@3,\,!,|,?5,1:N,2:O,-2^-35:/_,-2^35:/_,-1://O -------------------------------------------------------------------------------- -EN:Halfenprox;MW:477.4 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Halfenprox;MW:477.4 + <30,Ph,@6,\,O,!,/F^35,/F^-35,!,Br,@3,\,!,??,!,O,!,!,Ph,@-2,\,O,60,Ph -------------------------------------------------------------------------------- -EN:Paraquat;MW:257.16 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Paraquat;MW:257.16 + Ph,@4,\,Ph,{1,10}:N!,1:p_^-90,10:p_^90,@(5,1),Cl,n_^15,@(-0.5,1),Cl,n_^15 -------------------------------------------------------------------------------- -EN:Picolinafen;MW:376.331 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Picolinafen;MW:376.331 + <30,Ph,5:/CF3,@3,\,O,!,|,Ph,2:N,@3,\,//O,!,NH,!,|,Ph,4:/F -------------------------------------------------------------------------------- -EN:Quinoxyfen;MW:308.13 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Quinoxyfen;MW:308.13 + <30,Ph,4=Ph,10:N,{2,6}:/Cl,@7,\,O,!,|,Ph,4:/F -------------------------------------------------------------------------------- -EN:Quitozene;MW:295.3 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Quitozene;MW:295.3 + <30,Ph,{1,2,3,4,6}:/Cl,5:/NO2 -------------------------------------------------------------------------------- -EN:Bitertanol;MW:337.4 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Bitertanol;MW:337.4 + <30,Ph,@3,\,Ph,@-3,\,O,!2,/OH,!,??!,@14,\,|,?5,{2,4}=dl,{1,2,4}:N -------------------------------------------------------------------------------- -EN:Bifenox;MW:342.14 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Bifenox;MW:342.14 + <30,Ph,{4,6}:/Cl,@3,\,O,!,Ph,-4:/COO!,-3:/NO2 -------------------------------------------------------------------------------- -EN:Simeconazole;MW:293.417 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Simeconazole;MW:293.417 + <36,?5,{1,3,5}:N,{1,4}=dl,@3,30,!,/OH^30,!2,Si,/_,/_^60,!,@7,-30,Ph,-3:/F -------------------------------------------------------------------------------- -EN:Fenamidone;MW:311.403 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Fenamidone;MW:311.403 + <18,?5,4=dl,{3,5}:N,2://O,@3,\,NH,!,Ph,4:/S!,1^52:*/_,1^-48~zf:/Ph -------------------------------------------------------------------------------- -EN:Fenpyroximate;MW:421.49 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Fenpyroximate;MW:421.49 + <-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 -------------------------------------------------------------------------------- -EN:Chlorsulron;MW:380.648 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Chlorsulron;MW:380.648 + <30,Ph,6:/NH2,@1,\,SOO,!,NH2,@3,\,SOO,!,NH2,@4,\,/Cl,60~dl,/Cl,!,Cl -------------------------------------------------------------------------------- -EN:Enrofloxacin;MW:359.401 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Enrofloxacin;MW:359.401 + <30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O,@1,\,|,?6,1:N,4:N,4:/! -------------------------------------------------------------------------------- -EN:Fenitrothion;MW:277.23 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Fenitrothion;MW:277.23 + <-30,!,O,!,P,//S,/O!^160,!,O,!,|,Ph,3:/_,2:/NO2 -------------------------------------------------------------------------------- -EN:Fipronil;MW:437.2 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Flumequine;MW:261.225 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Flumequine;MW:261.225 + <30,Ph,3=?6,(2,7)=?6[4],9=dl,7:N,6:/F,9:/COOH,10://O,13:/_ -------------------------------------------------------------------------------- -EN:Imazalil;MW:297.2 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Imazalil;MW:297.2 + <-30,!2,O,!2,!~dr,@1,60,|,?5,{2,4}=dl,{1,3}:N,@$2,\,|,Ph,{4,6}:/Cl -------------------------------------------------------------------------------- -EN:Imidacloprid;MW:255.662 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Imidacloprid;MW:255.662 + <30,Ph,1:N,6:/Cl,@3,\,!,|,?5,2=dl,1:N,3:N,2:/'(NH,!,NO2) -------------------------------------------------------------------------------- -EN:Kresoxim-Methyl;MW:313.348 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Kresoxim-Methyl;MW:313.348 + <30,Ph,@3,\,/COO!,!~dr,N,!,O,!,@4,\,!,O,!,Ph,-1:/_ -------------------------------------------------------------------------------- -EN:Nalidixic acid;MW:232.239 ++------------------------------------------------------------------------------ +Cat:antibacterial;EN:Nalidixic acid;MW:232.239 + <30,Ph,3=?6,9=dl,5:N,6:/_,7://O,8:/COOH,10:N!2 -------------------------------------------------------------------------------- -EN:Oryzalin;MW:346.4 ++------------------------------------------------------------------------------ +Cat:antibacterial;EN:Oryzalin;MW:346.4 + <30,Ph,{1,3}:/NO2,@5,\,SOO,!,NH2,@2,\,/!2,N,!3 -------------------------------------------------------------------------------- -EN:Oxadiazon;MW:345.2 ++------------------------------------------------------------------------------ +Cat:antibacterial;EN:Oxadiazon;MW:345.2 + <30,Ph,{4,6}:/Cl,1:/O!?!,@3,\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??! -------------------------------------------------------------------------------- -EN:Oxadixyl;MW:278.3 ++------------------------------------------------------------------------------ +Cat:antibacterial;EN:Oxadixyl;MW:278.3 + <30,Ph,{2,4}:/_,@3,\,N,!1,//O,!2,O,!,@7,\,|,?5,1:N,2:O,5://O -------------------------------------------------------------------------------- -EN:Oxyfluorfen;MW:361.701 ++------------------------------------------------------------------------------ +Cat:antibacterial;EN:Oxyfluorfen;MW:361.701 + <30,Ph,6:/CF3,4:/Cl,@3,\,O,!,Ph,-3:/NO2,@-4,\,O,!2 -------------------------------------------------------------------------------- -EN:Sulfadimidine;MW:278.33 ++------------------------------------------------------------------------------ +Cat:antibacterial;EN:Sulfadimidine;MW:278.33 + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,4}:N,{3,5}:/_ -------------------------------------------------------------------------------- -EN:Sulfamerazine;MW:264.303 ++------------------------------------------------------------------------------ +Cat:antibacterial;EN:Sulfamerazine;MW:264.303 + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{2,6}:N,3:/_ -------------------------------------------------------------------------------- -EN:Sulfadoxine;MW:310.328 ++------------------------------------------------------------------------------ +Cat:antibacterial;EN:Sulfadoxine;MW:310.328 + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,Ph,{4,6}:N,{2,3}:/O! -------------------------------------------------------------------------------- -EN:Sulfamethoxazole;MW:253.276 ++------------------------------------------------------------------------------ +Cat:antibacterial;EN:Sulfamethoxazole;MW:253.276 + <30,Ph,1:/NH2,@4,\,SOO,!,NH,!,|,?5,{2,5}=dl,4:O,5:N,3:/_ -------------------------------------------------------------------------------- -EN:Thiamethoxam;MW:291.71 ++------------------------------------------------------------------------------ +Cat:antibacterial;EN:Thiamethoxam;MW:291.71 + <30,?6,4:N,2:O,6:N!,5://'(N,!,NO2),@4,\,!,|,?5,{1,3}=dl,3:N,5:S,4:/Cl -------------------------------------------------------------------------------- -EN:Thiamphenicol;MW:355 ++------------------------------------------------------------------------------ +Cat:antibacterial;EN:Thiamphenicol;MW:355 + <30,Ph,@1,\,SOO,!,@4,\,/OH,!,/!OH,!`1.1,NH,!`1.1,//O,!,/Cl,!,Cl -------------------------------------------------------------------------------- -EN:Pyridaphenthion;MW:340.334 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Pyridaphenthion;MW:340.334 + <30,!2,O,!,P,//S,/O!2^160>rl,!,O,!,|,?6,{1,5}=dl,{2,3}:N,4://O,3:/Ph -------------------------------------------------------------------------------- -EN:Permethrin;MW:391.288 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Permethrin;MW:391.288 + <-30,?3,2^-35:*/_,2^35:/*_,1:/'(!!,/Cl,!,Cl),@3,\,//O,!,O,!2,|,Ph,@3,\,O,-60,Ph -------------------------------------------------------------------------------- -EN:Isoprothiolane;MW:290.392 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Isoprothiolane;MW:290.392 + <-30,!,?!,O,!,//O,!,//'(?5,2:S,5:S),!,//O,!,O,!,?! -------------------------------------------------------------------------------- -EN:Oxine-Copper;MW:351.852 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Oxine-Copper;MW:351.852 + Ph,4:N,5=Ph,@-4,\,O,-60,<90,Cu,-90,O,60,|,Ph,5=Ph,10:N,||,@4,&12~vf,@23,&12~vf -------------------------------------------------------------------------------- -EN:Tetraconazole;MW:372.145 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Tetraconazole;MW:372.145 + <-6,?5,{2,5}=dl,{1,2,4}:N,@4,\,!3,O,!,/F^35,/F^-35,!,CF2,@7,\,|,Ph,{4,6}:/Cl -------------------------------------------------------------------------------- -EN:Endosulfan;MW:406.904 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Uniconazole-P;MW:291.779 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Uniconazole-P;MW:291.779 + <30,Ph,6:/Cl,@3,\,!~dl,!,/OH,!,??!,@8,\,|,?5,{2,4}=dl,{1,2,4}:N -------------------------------------------------------------------------------- -EN:Oxadiargyl;MW:341.19 ++------------------------------------------------------------------------------ +Cat:antibacterial;EN:Oxadiargyl;MW:341.19 + <30,Ph,{1,3}:/Cl,6:/'(O,!2,!!!),@4,\,|,?5,2=dl,{1,2}:N,4:O,5://O,3:/??! -------------------------------------------------------------------------------- -EN:Oxaziclomefone;MW:376.277 ++------------------------------------------------------------------------------ +Cat:antibacterial;EN:Oxaziclomefone;MW:376.277 + <30,?6,6=dl,4:N,2:O,1:/_,5://O,6:/Ph,@4,\,??,!,|,Ph,{3,5}:/Cl -------------------------------------------------------------------------------- -EN:Trimetoprim;MW:290.323 ++------------------------------------------------------------------------------ +Cat:antibacterial;EN:Trimetoprim;MW:290.323 + <30,Ph,{1,5}:N,{2,6}:/NH2,@3,\,!,|,Ph,{3,4,5}:/O! -------------------------------------------------------------------------------- -EN:Ciprofloxacin;MW:331.347 ++------------------------------------------------------------------------------ +Cat:antibacterial;EN:Ciprofloxacin;MW:331.347 + <30,Ph,-4=?6,9=dl,7:N,6:/F,7:/?3,9:/COOH,10://O,@1,\,|,?6,1:N,4:NH -------------------------------------------------------------------------------- -EN:Danofloxacin;MW:357.385 ++------------------------------------------------------------------------------ +Cat:antibacterial;EN:Danofloxacin;MW:357.385 + <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:*/_ -------------------------------------------------------------------------------- -EN:Marbofloxacin;MW:362.361 ++------------------------------------------------------------------------------ +Cat:pesticide;EN:Marbofloxacin;MW:362.361 + <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! -------------------------------------------------------------------------------- -EN:Ofloxacin;MW:361.373 ++------------------------------------------------------------------------------ +Cat:antibacterial;EN:Ofloxacin;MW:361.373 + <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:/_ -------------------------------------------------------------------------------- -EN:Ormetoprim;MW:274.324 ++------------------------------------------------------------------------------ +Cat:antibacterial;EN:Ormetoprim;MW:274.324 + <30,Ph,{1,5}:N,{2,6}:/NH2,@3,\,!,|,Ph,2:/_,{4,5}:/O! -------------------------------------------------------------------------------- -EN:Amoxicillin;MW:365.4042 ++------------------------------------------------------------------------------ +Cat:antibiotics;EN:Amoxicillin;MW:365.4042 + <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, @4,*\^15,NH,!,//O,!,*/NH2,!,Ph,-3:/OH -------------------------------------------------------------------------------- -EN:Ampicillin;MW:349.405 ++------------------------------------------------------------------------------ +Cat:antibiotics;EN:Ampicillin;MW:349.405 + <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, @4,*\^15,NH,!,//O,!,/*NH2,!,Ph -------------------------------------------------------------------------------- -EN:Benzyl-Penicillin;MW:334.4 ++------------------------------------------------------------------------------ +Cat:antibiotics;EN:Benzyl-Penicillin;MW:334.4 + <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, @4,*\^15,NH,!,//O,!,!,Ph -------------------------------------------------------------------------------- -EN:Mecillinam;MW:325.4264 ++------------------------------------------------------------------------------ +Cat:antibiotics;EN:Mecillinam;MW:325.4264 + <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, @4,*\^15,N,!!,!,?7,-7:N -------------------------------------------------------------------------------- -EN:Nafcillin;MW:414.4748 ++------------------------------------------------------------------------------ +Cat:antibiotics;EN:Nafcillin;MW:414.4748 + <45,?4,-3=?5,2:N,7:S,3^45:/*H,1://O^15,5:/*COOH^-18,6:??, @4,*\^15,NH,!,//O,!,Ph,-2=Ph,-9:/O!2 -------------------------------------------------------------------------------- -EN:Oxacillin;MW:401.4363 ++------------------------------------------------------------------------------ +Cat:antibiotics;EN:Oxacillin;MW:401.4363 + <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 -------------------------------------------------------------------------------- -EN:Cloxacillin;MW:435.8813 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Dicloxacillin;MW:470.3264 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Cefalexin;MW:347.3889 ++------------------------------------------------------------------------------ +Cat:antibiotics;EN:Cefalexin;MW:347.3889 + <45,?4,-3=?6,-4=dl,2:N,8:S,3^45:/*H,1://O^15,5:/*COOH,6:/_, @4,*\^15,NH,!,//O,!,*/NH2,!,Ph -------------------------------------------------------------------------------- -EN:Cefalonium;MW:458.5107 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Cefazorin;MW:454.51 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Cefquinome;MW:528.6 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Ceftiofur;MW:523.5626 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Cefuroxime;MW:424.3852 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Apramycin;MW:539.58 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Gentamycin;MW:477.596 ++------------------------------------------------------------------------------ +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!) -------------------------------------------------------------------------------- -EN:Kanamycin;MW:484.499 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:DihydroStreptmycin;MW:583.574 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Fradiomycin;MW:614.644 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Streptmycin;MW:581.574 ++------------------------------------------------------------------------------ +Cat:antibiotics;EN:Streptmycin;MW:581.574 + <54,?5,3:O,4:/*_,5:/OH^35,@1,\*,O,-24~wb,?6,-5:O,@2,*\,O,24~zb,?6, @5,\^-48,!!,O,{10,15}:*/OH,{11,16,18}:/*OH,9:/*!OH,12:*/NH!, @17,*\^-18,NH,!,//NH,!,NH2,@19,*\,NH,!,//NH,!,NH2 -------------------------------------------------------------------------------- -EN:Neospiramycin;MW:698.9 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Emamectine;MW:886.133 ++------------------------------------------------------------------------------ +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, @@ -509,16 +509,16 @@ EN:Emamectine;MW:886.133 {-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! -------------------------------------------------------------------------------- -EN:Spinosad;MW:731.968 ++------------------------------------------------------------------------------ +Cat:antibiotics;EN:Spinosad;MW:731.968 + <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?! -------------------------------------------------------------------------------- -EN:Spiramycin;MW:843.1 ++------------------------------------------------------------------------------ +Cat:antibiotics;EN:Spiramycin;MW:843.1 + <-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, {12,14}=dl,2:O,{1,10^-30}:/*_,5:/*OH,3://O,6:/*O!>vt, @@ -526,16 +526,16 @@ EN:Spiramycin;MW:843.1 @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 -------------------------------------------------------------------------------- -EN:Natamycin;MW:665.733 ++------------------------------------------------------------------------------ +Cat:antibiotics;EN:Natamycin;MW:665.733 + <-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:/*_ -------------------------------------------------------------------------------- -EN:Tylocin;MW:916.10 ++------------------------------------------------------------------------------ +Cat:antibiotics;EN:Tylocin;MW:916.10 + <-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:/_, @@ -543,208 +543,208 @@ EN:Tylocin;MW:916.10 @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 -------------------------------------------------------------------------------- -EN:Tilmicosin;MW:869.133 ++------------------------------------------------------------------------------ +Cat:antibiotics;EN:Tilmicosin;MW:869.133 + <-90,#1,60,60,-60,60,60,-60,60,60,-60,60,60,60,-60,60,-60,&1,##, {12,14}=dl,2:O,1:/*!,5:/*OH,{3,11}://O,{6,10}:/*_,14:/_, @-1,*\,-60,O,0~zb,?6`.7,-5:O,{-1,-2}:*/O!,-3:*/OH,-4:/*_, @7,\*,O,0,?6`.7,-5:O,-2:*/N?!,{-1,-3}:/*OH,-4:*/_, @8,\*,!2,?6`.7,-6:N,{-2,-4}:*/_ -------------------------------------------------------------------------------- -EN:Chlortetracyclin;MW:478.88 ++------------------------------------------------------------------------------ +Cat:antibiotics;EN:Chlortetracyclin;MW:478.88 + <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:/CONH2 -------------------------------------------------------------------------------- -EN:Oxytetracyclin;MW:460.434 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Tetracyclin;MW:444.435 ++------------------------------------------------------------------------------ +Cat:antibiotics;EN:Tetracyclin;MW:444.435 + <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:/CONH2 -------------------------------------------------------------------------------- -EN:Doxycyclin;MW:444.43 ++------------------------------------------------------------------------------ +Cat:antibiotics;EN:Doxycyclin;MW:444.43 + <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 -------------------------------------------------------------------------------- -EN:Tiamulin;MW:493.74 ++------------------------------------------------------------------------------ +Cat:antibiotics;EN:Tiamulin;MW:493.74 + <-45.5,?8,-3=?5,@8,#.8,-210~zf,/_^60,45,56,##,&6~zb, {3^-45,5,8}:*/_,@3,\*^30,!~dl,4:/*OH,11://O,7:*/H^60, @1,\^15,O,!,//O,!2,S,60,60,-60,N!2,60,-60 -------------------------------------------------------------------------------- -EN:Rifampicin;MW:822.94 ++------------------------------------------------------------------------------ +Cat:antibiotics;EN:Rifampicin;MW:822.94 + <30,Ph,6:/_^30,5:/OH,|,-6=?5,1:O,3://O,2:/*_^60,|,-8=?6,{2,4}=dl,{1,4}:/OH, #1,@-2,\,NH,60,//O,-60,/_,60~dl,60,60~dl,-60, */_,60,/*OH,-60,/*_,60,/*OH,60,*/_^30,-60, 60,/*_^30,-53,66,-53~dl,66`1.2,O,##,&($8), -4:/*O!,@-6,-30,O,!,//O,!,@$11,\,!!,N,!,|,?6,1:N,4:N! -------------------------------------------------------------------------------- -EN:Trenbolone;MW:270.37 ++------------------------------------------------------------------------------ +Cat:biological;EN:Trenbolone;MW:270.37 + <30,?6,{3,10}=?6,13=?5,{2,11,15}=dl,1://O,12:*/_^60,-1:/*OH,9:*/H^60,11:/*H^-60 -------------------------------------------------------------------------------- -EN:Luciferin;MW:280.33 ++------------------------------------------------------------------------------ +Cat:biological;EN:Luciferin;MW:280.33 + <30,Ph,3=?5,@8,\,?5,{9,16}=dl,{9,14}:N,{7,11}:S,1:/OH,-2:*/COOH -------------------------------------------------------------------------------- -EN:Chlorophyll a;MW:893.509 ++------------------------------------------------------------------------------ +Cat:biological;EN:Chlorophyll a;MW:893.509 + <-36,#1,?5,@3,\,54,?5,@-2,\,54,?5,@-2,\,54,?5,@-2,\,&5,@6,22,70,&8,##, {4,6,8,10,14,16,18,21,23,27}=dl,@4,\`1.48~vf,Mg,&17~vb,@11,&27,@27,&23, {4,11,17,23}:N,{1~zf,9,15,21}:/_,14:/!,20:/!!,25:/*COO!,26://O, @2,*\^-6,!2,//O,!,O,!2,!!,|,!13,{1,5,9,13}:/_ -------------------------------------------------------------------------------- -EN:Quercetin;MW:302.24 ++------------------------------------------------------------------------------ +Cat:biological;EN:Quercetin;MW:302.24 + <30,Ph,3=?6,@9,\,Ph,9=dl,10:O,7://O,{2,6,8,13,14}:/OH -------------------------------------------------------------------------------- -EN:Limonin;MW:470.518 ++------------------------------------------------------------------------------ +Cat:biological;EN:Limonin;MW:470.518 + <30,?6,{-3,-4}=?6,-5=?3,-2=wf,-1=wb,6=?5,-4=?6,-5=wf,{13,15,17,20}:O, {3,12,21}://O,{4~wf^60,8~zf^60}:/_,18:??,{1^60,5^180,16^60}:/*H, @14,\*,|,?5,{1,4}=dl,3:O -------------------------------------------------------------------------------- -EN:Cromolyn;MW:468.37 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Emetine;MW:480.649 ++------------------------------------------------------------------------------ +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! -------------------------------------------------------------------------------- -EN:Acronycine;MW:321.376 ++------------------------------------------------------------------------------ +Cat:biological;EN:Acronycine;MW:321.376 + <30,Ph,|,-4=?6,1:N!,4://O,-3=Ph2,-1:/O!,|,-4=?6,2=dl,4:O,3:?? -------------------------------------------------------------------------------- -EN:Piperine;MW:285.343 ++------------------------------------------------------------------------------ +Cat:biological;EN:Piperine;MW:285.343 + <30,Ph,|,-1=?5,{1,3}:O,@$4,\,!!,!,!!,!,//O,!,|,?6,1:N -------------------------------------------------------------------------------- -EN:Febrifugine;MW:301.346 ++------------------------------------------------------------------------------ +Cat:biological;EN:Febrifugine;MW:301.346 + <30,Ph,|,-4=?6,2=dl,{1,3}:N,4://O,@$9,\,!,//O,!,!~zf,|,?6,2:NH,-1:*/OH -------------------------------------------------------------------------------- -EN:Mitomycine C;MW:334.332 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Podophyllotoxin;MW:414.41 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Warfarin;MW:308.333 ++------------------------------------------------------------------------------ +Cat:biological;EN:Warfarin;MW:308.333 + <30,Ph,3=?6,8=dl,10:O,7:/OH,9://O,@8,\,/Ph`1,60,!,//O,! -------------------------------------------------------------------------------- -EN:Genistein;MW:270.24 ++------------------------------------------------------------------------------ +Cat:biological;EN:Genistein;MW:270.24 + <30,Ph,3=?6,9=dl,10:O,{2,6}:/OH,7://O,@8,\,Ph,-3:/OH -------------------------------------------------------------------------------- -EN:Baicalein;MW:270.24 ++------------------------------------------------------------------------------ +Cat:biological;EN:Baicalein;MW:270.24 + <30,Ph,3=?6,9=dl,10:O,{1,2,6}:/OH,7://O,@8,\,Ph -------------------------------------------------------------------------------- -EN:Reserpine;MW:608.688 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Rotenone;MW:394.423 ++------------------------------------------------------------------------------ +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,*\,/_,!! -------------------------------------------------------------------------------- -EN:Pyrethrin I;MW:328.452 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Oseltamivir;MW:312.40 ++------------------------------------------------------------------------------ +Cat:biological;EN:Oseltamivir;MW:312.40 + <30,?6,3=dl,6:*/NH2,@1,\*,NH,!,//O,!,@2,*\,O,!,/!,!2,@4,\,//O,!,O,!2 -------------------------------------------------------------------------------- -EN:Paclitaxel;MW:853.918 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Mevastatin;MW:390.52 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Sesamine;MW:354.35 ++------------------------------------------------------------------------------ +Cat:biological;EN:Sesamine;MW:354.35 + <54,?5,1=?5,{4,7}:O,{1^-54,2^54}:*/H,{5,8}:*/'(Ph,4=?5,7:O,9:O)^-12 -------------------------------------------------------------------------------- -EN:Morphine;MW:285.343 ++------------------------------------------------------------------------------ +Cat:biological;EN:Morphine;MW:285.343 + <30,Ph,2=?6,-4=?6,(1,12)=?5[2],-1:O,-1=zb, @7,60~wf`0.75,70~si_`1.3,45,N!,&9~wb,15=dl,6:/OH,8^180:*/H,12:/*OH -------------------------------------------------------------------------------- -EN:Quinine;MW:324.424 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Atoropin;MW:289.375 ++------------------------------------------------------------------------------ +Cat:biological;EN:Atoropin;MW:289.375 + <30,O,!,//O,!,!,Ph,@$1,\~zb^-60,|,?7`1.1,@6,*\^190`1.25,N!,&3~wb,$3:/!OH~wv -------------------------------------------------------------------------------- -EN:Colchicine;MW:399.443 ++------------------------------------------------------------------------------ +Cat:biological;EN:Colchicine;MW:399.443 + <30,Ph,{1,2,6}:/O!,-4=?7,-5=?7,{-1,-4,-6}=dl,-2://O,-3:/O!,9:/NHCO! -------------------------------------------------------------------------------- -EN:Lycorine;MW:287.315 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Ibotenic acid;MW:158.113 ++------------------------------------------------------------------------------ +Cat:biological;EN:Ibotenic acid;MW:158.113 + <18,?5,4=dl,3:O,2:NH,1://O,@4,-24,/NH2,!,COOH -------------------------------------------------------------------------------- -EN:illudin S;MW:264.3 ++------------------------------------------------------------------------------ +Cat:biological;EN:illudin S;MW:264.3 + <30,?6,3=?5,6:**?3,{4,7}=dl,2://O,5:/_, {1^35,8^35}:*/_,1:/*OH^-35,9:*/OH,8:/*!OH^-35 -------------------------------------------------------------------------------- -EN:Muscarine;MW:174.26 ++------------------------------------------------------------------------------ +Cat:biological;EN:Muscarine;MW:174.26 + <18,?5,2:O,1:*/_,5:/*OH,@3,*\,48,N,??,p_^180,! -------------------------------------------------------------------------------- -EN:Psilocybin;MW:284.248 ++------------------------------------------------------------------------------ +Cat:biological;EN:Psilocybin;MW:284.248 + <30,Ph,3=?5,8=dl,9:NH,@2,\,O,-60,P,//O^-45,/OH^45,90,OH,@7,\,!,-60,N?! -------------------------------------------------------------------------------- -EN:Tetrodotoxine;MW:319.27 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- -EN:Aflatoxin B1;MW:312.27 ++------------------------------------------------------------------------------ +Cat:biological;EN:Aflatoxin B1;MW:312.27 + <30,Ph,6=?6,-2=?5,4=?5,-2=?5,{-2,10}=dl,{7,14,17}:O, 2:/O!,{8,11}://O,{15^-54,16^54}:*/H -------------------------------------------------------------------------------- ++------------------------------------------------------------------------------ %============================================================================== % other molecular data %============================================================================== -EN:Vancomycin;MW:1449.25 +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, @@ -754,8 +754,8 @@ EN:Vancomycin;MW:1449.25 @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 -------------------------------------------------------------------------------- -EN:Maitotoxin;MW:3425.86 ++------------------------------------------------------------------------------ +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, @@ -773,11 +773,11 @@ EN:Maitotoxin;MW:3425.86 @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 -------------------------------------------------------------------------------- -EN:Okadaic acid;MW:805.00 ++------------------------------------------------------------------------------ +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 -------------------------------------------------------------------------------- ++------------------------------------------------------------------------------ diff --git a/graphics/mcf2graph/mcf_exa_soc.mf b/graphics/mcf2graph/mcf_exa_soc.mf index 74676e16c8..581833d27b 100644 --- a/graphics/mcf2graph/mcf_exa_soc.mf +++ b/graphics/mcf2graph/mcf_exa_soc.mf @@ -1,62 +1,50 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2021.04.04 +% Molecular Coding Format for mcf_example.tex by Akira Yamaji 2021.04.18 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -input mcf2graph.mf; %%% it must be version 4.62 -message "* mcf_exa_soc 2021.04.04"; +input mcf2graph.mf; %%% it must be version 4.63 +message "* mcf_exa_soc 2021.04.18"; message ""; %------------------------------------------------------------------------------ fsize:=(35mm,24mm); max_blength:=4.5mm; %------------------------------------------------------------------------------ -%%%%sw_aux_out:=1; %%%%sw_fframe:=1; -%%%%sw_aframe:=1; -%%%%sw_mframe:=1; -%%%%sw_expand:=1; tag1:="J"; tag2:="C"; tag3:="fm"; tag4:="mw"; tag5:="EN"; tag6:="MW"; -%%%%tag5:="mi"; -%%%%tag6:="w1"; -%%%%tag7:="h1"; -%%%% sw_rep_out:=1; -%%%% sw_mol_out:=1; %%%% atomfont:="uhvb8r"; %%%% atomfont:="cmtt8"; -%%%% atomfont:="cmvtt10"; %%%% outputformat:="png"; hppp:=vppp:=0.1; outputtemplate:="%j-%3c.png"; -%------------------------------------------------------------------------------ -%%%% ext(nA:=10mm; pickup pencircle scaled 0.1pt; -%%%% 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 ); -%------------------------------------------------------------------------------ %%ext(defaultfont:="uhvr8r"; defaultscale:=.6; label.lrt(inf_EN,(-2bp,1.5bp));) +%------------------------------------------------------------------------------ +if f_MP=0: input mcf_exa_soc-mf.aux; % (metafont) make aux file before typeset +else: % mpost -s ahlength=7 mcf_exa_soc.mf %****************************************************************************** -beginfont("f:mcf_data_base","t:EN","v:Adenine") % select EN=Adenine +beginfont("f:mcf_data_base","t:EN","v:Adenine") % select EN=Adenine if check(mc)=0: MC(scantokens(mc)) fi endfont %****************************************************************************** -beginfont("f:mcf_data_base","t:EN","v:Guanine") % select EN=Guanine +beginfont("f:mcf_data_base","t:EN","v:Guanine") % select EN=Guanine if check(mc)=0: MC(scantokens(mc)) fi endfont %****************************************************************************** -beginfont("f:mcf_data_base","t:EN","v:Cytosine") % select EN=Cytosine +beginfont("f:mcf_data_base","t:EN","v:Cytosine") % select EN=Cytosine if check(mc)=0: MC(scantokens(mc)) fi endfont %****************************************************************************** -beginfont("f:mcf_data_base","t:EN","v:Thymine") % select EN=Thymine +beginfont("f:mcf_data_base","t:EN","v:Thymine") % select EN=Thymine if check(mc)=0: MC(scantokens(mc)) fi endfont %****************************************************************************** -sw_file_open:=1; % keep file open -%****************************************************************************** -beginfont("f:mcf_data_base","t:n","v:5") % v:5 select No.5 - if check(mc)=0: MC(scantokens(mc)) fi +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 %****************************************************************************** -for i=6 upto 155: % No.6 - No.155 - beginfont("f:mcf_data_base","t:n","v:0") % v:0 no selection - if check(mc)=0: MC(scantokens(mc)) fi - endfont +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 + endfont % + exitif f_EOF=1; % exit if file end endfor %****************************************************************************** +fi +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% bye diff --git a/graphics/mcf2graph/mcf_example.pdf b/graphics/mcf2graph/mcf_example.pdf index 9ea4f8d046..e29e57298f 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 5d1dfa40e2..b6ea719116 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 2021.04.04 +% Example of MCF typeset by LaTeX mcf_examples.tex by A.Yamaji 2021.04.18 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \documentclass[a4paper]{article} \usepackage{graphicx} @@ -8,6 +8,9 @@ \edef\jobname{mcf_exa_soc}% \usepackage{mcf_setup} %-------------------------------- +\pdfpkresolution=1200 +%-------------------------------- +%%%%\edef\f@ext{pk}% \edef\f@ext{mps}% %-------------------------------- \pagestyle{empty} diff --git a/graphics/mcf2graph/mcf_man_soc.mf b/graphics/mcf2graph/mcf_man_soc.mf index 871a24aea1..f2f874ee85 100644 --- a/graphics/mcf2graph/mcf_man_soc.mf +++ b/graphics/mcf2graph/mcf_man_soc.mf @@ -1,14 +1,12 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2021.04.04 +% Molecular Coding Format file for mcf_manual.tex by Akira.Yamaji 2021.04.18 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -input mcf2graph.mf; %% it must be version 4.62 +input mcf2graph.mf; %% it must be version 4.63 % ** use data base file 'mcf_data_base.mcf' -message "mcf_man_soc 2021.04.04"; message ""; +message "mcf_man_soc 2021.04.18"; message ""; %------------------------------------------------------------------------ sw_mframe:=0; sw_expand:=0; -%%%%sw_aux_out:=0; -%%%%sw_rep_out:=1; %%%%ext(defaultscale:=.5; label.bot(decimal(char_num)&":"&inf_EN,(.5w,0));) %%%%ext(defaultscale:=.5; label.bot(mc,(.5w,0));) %*********************************************************************** diff --git a/graphics/mcf2graph/mcf_manual.pdf b/graphics/mcf2graph/mcf_manual.pdf index 536e4cc0f4..34896448cd 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 6356d34094..f96a5357cf 100644 --- a/graphics/mcf2graph/mcf_manual.tex +++ b/graphics/mcf2graph/mcf_manual.tex @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format manual by Akira Yamaji 2021.04.04 +% Molecular Coding Format manual by Akira Yamaji 2021.04.18 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \documentclass[a4paper]{article} \usepackage[pdftex]{graphicx} @@ -48,7 +48,7 @@ \edef\file@name{\MCFjobname-\z@num\fnum.\fext}% \setbox\fbox=\hbox{\@strufont\char\fnum}% \includegraphics[width=\wd\fbox,height=\ht\fbox]{\file@name}% -%%%%%%%\includegraphics{\file@name}% +%%%%%%\includegraphics{\file@name}% \fi% \global\advance\fnum\@ne\relax% }% @@ -1469,7 +1469,7 @@ endfont \section{Example to use mcf2graph} \subsection{Metafont/Metapost souce file} \index{mcf2graph.mf}% -\index{sw\_aux\_out}% +\index{sw\_output}% \index{sw\_file\_open}% \index{tag}% \index{var}% @@ -1477,14 +1477,14 @@ endfont %------------------------------------------------------------------------- input mcf2graph.mf; > input main macro %------------------------------------------------------------------------- -sw_aux_out:=1; % aux(information) file output on > global setting +sw_output:=Info1; % aux(information) file output on > global setting +%%%% sw_output:=Report; > report output +%%%% sw_output:=MOL2k; > MOL file output fsize:=(60mm,40mm); % (font width,font height) > tag1:="J"; > jobname tag2:="C"; > char No tag3:="mw"; % calculated molecular weight > tag4:="fm"; % calculated molecular formula > -%%%% sw_rep_out:=1; > report output -%%%% sw_mol_out:=1; > MOL file output outputformat:="png"; hppp:=vppp:=0.1; > PNG output outputtemplate:="%j-%3c.png"; > %------------------------------------------------------------------------- @@ -1492,7 +1492,7 @@ beginfont("EN:Ampicillin","MW:349.405") > information MC(<45,?4,-3=?5,2:N,7:S, > immediately compile 3^45:/*H,1://O^15,5:/*COOH^-18,6:??, > @4,*\^15,NH,!,//O,!,/*NH2,!,Ph) > -endfont > end font +endfont > %------------------------------------------------------------------------ beginfont("EN:Cholesterol","MW:386.65", >information %---------------------------------------- > @@ -1502,7 +1502,7 @@ beginfont("EN:Cholesterol","MW:386.65", >information ": @-1,18,/*_,-60,!3,?! ") > mc4 %---------------------------------------- > if check(mc)=0: MC(scantokens(mc)) fi > mc=mc1 - mc4 -endfont > end font +endfont > %------------------------------------------------------------------------------ beginfont("f:mcf_data_base","t:EN","v:Adenine") > from mcf_data_base.mcf if check(mc)=0: MC(scantokens(mc)) fi > select EN="Adenine" @@ -1516,16 +1516,14 @@ beginfont("f:mcf_data_base","t:EN","v:Cytosine") > from mcf_data_base.mcf if check(mc)=0: MC(scantokens(mc)) fi > select EN="Cytosine" endfont > %------------------------------------------------------------------------------ -sw_file_open:=1; > keep file open **default sw_file_open=0 -%------------------------------------------------------------------------------ -beginfont("f:mcf_data_base","t:n","v:4") > from mcf_data_base.mcf +beginfont("f+:mcf_data_base","t:n","v:4") > from mcf_data_base.mcf if check(mc)=0: MC(scantokens(mc)) fi > v:4 select No.4 -endfont > +endfont > 'f+' keep file open %------------------------------------------------------------------------------ for i=5 upto 155: > from mcf_data_base.mcf - beginfont("f:mcf_data_base","t:n","v:0") > v:0 no selection + beginfont("f+:mcf_data_base","v:*") > v:* no selection if check(mc)=0: MC(scantokens(mc)) fi > No.5 - No.155 - endfont > + endfont > 'f+' keep file open endfor > %------------------------------------------------------------------------------ bye @@ -1536,66 +1534,65 @@ bye \subsection{Molecular data base file} \begin{verbatim} %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% molecular data base file mcf_data_base.mcf by Akira Yamaji 2021.04.04 +% molecular data base file mcf_data_base.mcf by Akira Yamaji 2021.04.18 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % tag1:var1;tag2:var2;tag3:var3 .... % first character of line '%' comment out -% first character of line '+' begin molecular definition -% first character of line '-' end molecular definition -%--------------------------------------------------------------------------- -EN:Cytosine;MW:111.10 +% first character of line '+' begin MCF , end MCF +%------------------------------------------------------------------------------ +Cat:biological;EN:Adenine;MW:135.13 ++ +<30,?6,3=?5,{1,3,5,9}=dl,{2,6,9}:N,5:/NH2,7:NH ++------------------------------------------------------------------------------ +Cat:biological;EN:Guanine;MW:151.13 ++ +<30,?6,3=?5,{1,3,9}=dl,{2,9}:N,{6,7}:NH,5://O,1:/NH2 ++------------------------------------------------------------------------------ +Cat:biological;EN:Cytosine;MW:111.10 + <30,?6,{4,6}=dl,4:N,3://O,2:NH,5:/NH2 ----------------------------------------------------------------------------- -EN:Thymine;MW:126.11 ++------------------------------------------------------------------------------ +Cat:biological;EN:Thymine;MW:126.11 + <30,?6,3=dl,{2,6}:NH,{1,5}://O,4:/_ ----------------------------------------------------------------------------- -EN:Uracil;MW:112.09 ++------------------------------------------------------------------------------ +Cat:biological;EN:Uracil;MW:112.09 + <30,?6,6=dl,{3,5}://O,{2,4}:NH ----------------------------------------------------------------------------- -EN:Geraniol;MW:154.25 ++------------------------------------------------------------------------------ +Cat:biological;EN:Geraniol;MW:154.25 + <30,!8,OH,{2,6}=dr,{2,6}:/_ ----------------------------------------------------------------------------- -EN:Limonene;MW:136.24 ++------------------------------------------------------------------------------ +Cat:biological;EN:Limonene;MW:136.24 + <30,?6,2=dl,2:/_,@5,*\,/_,!! ----------------------------------------------------------------------------- -EN:l-Menthol;MW:156.27 ++------------------------------------------------------------------------------ +Cat:biological;EN:l-Menthol;MW:156.27 + <30,?6,2:/*?!,5:*/_,3:*/OH ----------------------------------------------------------------------------- -EN:Vanillin;MW:152.15 ++------------------------------------------------------------------------------ +Cat:biological;EN:Vanillin;MW:152.15 + <30,Ph,2:/OH,3:/O!,5:/CHO -+---------------------------------------------------------------------------- -EN:Allicin;MW:162.28 ++------------------------------------------------------------------------------ +Cat:biological;EN:Allicin;MW:162.28 + <-30,!!,!2,SO,!,S,!2,!! ----------------------------------------------------------------------------- -EN:Stearic acid;MW:284.48; ++------------------------------------------------------------------------------ +Cat:biological;EN:Stearic acid;MW:284.48 + <30,!17,COOH ----------------------------------------------------------------------------- -EN:Linoleic acid;MW:280.45 ++------------------------------------------------------------------------------ +Cat:biological;EN:Linoleic acid;MW:280.45 + <30,!5,-30,-30,!,-30,-30,!7,COOH,{6,9}=dr ----------------------------------------------------------------------------- -EN:Sphingosine;MW:299.50 -+ -<30,!18,OH,14=dr,-3:*/OH,-2:/*NH2 ----------------------------------------------------------------------------- -EN:Tocopherol;MW:430.717 -+ -<30,Ph,3=?6,7:O,{1,2,5}:/_,8:/*_^60,6:/OH,@8,\,|,!12,{4,8}:/*_,12:/_ ----------------------------------------------------------------------------- ++------------------------------------------------------------------------------ \end{verbatim} -%------------------------------------------------------------------------ +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \noindent% \newpage -\subsection{Information auxfile output} +\subsection{Information aux file output} \paragraph{(Insert option parameter setting)} \index{J}% \index{C}% @@ -1612,14 +1609,13 @@ EN:Tocopherol;MW:430.717 \index{w}% \index{h}% \begin{verbatim} - sw_aux_out=1 : tag1:var1;tag2:var2 - sw_aux_out=2 : tag1;tag2 var1;var2 - ** default : sw_aux_out=0 + sw_output:=Info1; % tag1:var1;tag2:var2 + sw_output:=Info2; % tag1;tag2 var1;var2 \end{verbatim} \paragraph{(Command line)} \begin{verbatim} - >mpost -s ahlength=1 FILENAME (sw_aux_out=1) - >mpost -s ahlength=2 FILENAME (sw_aux_out=2) + >mpost -s ahlength=1 FILENAME (sw_output=Info1) + >mpost -s ahlength=2 FILENAME (sw_output=Info2) \end{verbatim} \paragraph{(Sourse)} \begin{verbatim} @@ -1635,13 +1631,13 @@ tag1:="J"; tag2:="C"; tag3:="mw"; tag4:="fm"; tag5:="EN"; \paragraph{(Output)} \index{aux\_delimiter}% \begin{verbatim} -(sw_aux_out=1) +(sw_output=Info1) F:mcf_man_soc;C:1;mw:349.40462;fm:C16H19N3O4S;EN:Ampicillin F:mcf_man_soc;C:2;mw:386.6532;fm:C27H46O;EN:Cholesterol F:mcf_exa_soc;C:3;mw:470.5113;fm:C26H30O8;EN:Limonin F:mcf_exa_soc;C:4;mw:536.8722;fm:C40H56;EN:beta-Carotene -(sw_aux_out=2) +(sw_output=Info2) F;C;mw;fm mcf_man_soc;1;349.40462;C16H19N3O4S;Ampicillin mcf_man_soc;2;386.6532;C27H46O;Cholesterol @@ -1672,14 +1668,76 @@ w : font width h : font height \end{verbatim} %------------------------------------------------------------------------ +\noindent% +\newpage +\subsection{Metafont aux file output} +\paragraph{(Insert option parameter setting)} +\begin{verbatim} + sw_output:=Mfont; +\end{verbatim} +\paragraph{(Command line)} +\begin{verbatim} + >mpost -s ahlength=7 FILENAME (sw_output=Mfont) +\end{verbatim} +\paragraph{(Output)} +\begin{verbatim} +beginfont("Cat:biological","EN:Adenine","MW:135.13", +": <30,?6,3=?5,{1,3,5,9}=dl,{2,6,9}:N,5:/NH2,7:NH") +if check(mc)=0: MC(scantokens(mc)) fi +endfont +beginfont("Cat:biological","EN:Guanine","MW:151.13", +": <30,?6,3=?5,{1,3,9}=dl,{2,9}:N,{6,7}:NH,5://O,1:/NH2") +if check(mc)=0: MC(scantokens(mc)) fi +endfont +beginfont("Cat:biological","EN:Cytosine","MW:111.10", +": <30,?6,{4,6}=dl,4:N,3://O,2:NH,5:/NH2") +if check(mc)=0: MC(scantokens(mc)) fi +endfont +beginfont("Cat:biological","EN:Thymine","MW:126.11", +": <30,?6,3=dl,{2,6}:NH,{1,5}://O,4:/_") +if check(mc)=0: MC(scantokens(mc)) fi +endfont +beginfont("Cat:biological","EN:Adenine","MW:135.13", +": <30,?6,3=?5,{1,3,5,9}=dl,{2,6,9}:N,5:/NH2,7:NH") +if check(mc)=0: MC(scantokens(mc)) fi +endfont +beginfont("Cat:biological","EN:Guanine","MW:151.13", +": <30,?6,3=?5,{1,3,9}=dl,{2,9}:N,{6,7}:NH,5://O,1:/NH2") +if check(mc)=0: MC(scantokens(mc)) fi +endfont +beginfont("Cat:biological","EN:Cytosine","MW:111.10", +": <30,?6,{4,6}=dl,4:N,3://O,2:NH,5:/NH2") +if check(mc)=0: MC(scantokens(mc)) fi +endfont +beginfont("Cat:biological","EN:Thymine","MW:126.11", +": <30,?6,3=dl,{2,6}:NH,{1,5}://O,4:/_") +if check(mc)=0: MC(scantokens(mc)) fi +endfont +beginfont("Cat:biological","EN:Uracil","MW:112.09", +": <30,?6,6=dl,{3,5}://O,{2,4}:NH") +if check(mc)=0: MC(scantokens(mc)) fi +endfont +beginfont("Cat:biological","EN:Geraniol","MW:154.25", +": <30,!8,OH,{2,6}=dr,{2,6}:/_") +if check(mc)=0: MC(scantokens(mc)) fi +endfont +beginfont("Cat:biological","EN:Limonene","MW:136.24", +": <30,?6,2=dl,2:/_,@5,*\,/_,!!") +if check(mc)=0: MC(scantokens(mc)) fi +endfont +beginfont("Cat:biological","EN:l-Menthol","MW:156.27", +": <30,?6,2:/*?!,5:*/_,3:*/OH") +if check(mc)=0: MC(scantokens(mc)) fi +endfont +\end{verbatim} +%------------------------------------------------------------------------ \newpage \noindent% \subsection{Report output} \paragraph{(Insert option parameter setting)} -\index{sw\_rep\_out}% +\index{sw\_output}% \begin{verbatim} - sw_rep_out:=1; - ** default : sw_rep_out=0 + sw_output:=Report; \end{verbatim} \paragraph{(Command line)} \begin{verbatim} @@ -1739,11 +1797,10 @@ h : font height \noindent% \subsection{MOL file output} \paragraph{(Insert option parameter setting)} -\index{sw\_mol\_out}% +\index{sw\_output}% \begin{verbatim} - sw_mol_out:=1; % MOL(V2000) - sw_mol_out:=2; % MOL(V3000) - ** default : sw_mol_out=0 + sw_output:=MOL2k; % MOL(V2000) + sw_output:=MOL3k; % MOL(V3000) \end{verbatim} \paragraph{(Command line)} \begin{verbatim} @@ -1802,7 +1859,7 @@ M END \mplibnumbersystem{double}% \everymplib{% if unknown Ph1: input mcf2graph.mf; fi - sw_calc:=1; sw_fframe:=4; max_blength:=4.5mm; + sw_output:=None; sw_fframe:=4; max_blength:=4.5mm; defaultfont:="uhvr8r"; defaultsize:=8bp; defaultscale:=1; }% \begin{document} diff --git a/graphics/mcf2graph/mcf_mplib_exa.pdf b/graphics/mcf2graph/mcf_mplib_exa.pdf index 15f27386b6..8c6aaac13a 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 364d4b12f8..71f5f26909 100644 --- a/graphics/mcf2graph/mcf_mplib_exa.tex +++ b/graphics/mcf2graph/mcf_mplib_exa.tex @@ -1,7 +1,7 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2021.04.04 +% Example of MCF typest with LuaLaTeX(luamplib) by A.Yamaji 2021.04.18 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% ** mcf2graph.mf must be version 4.62 +% ** mcf2graph.mf must be version 4.63 % ** use mcf_data_base.mcf \documentclass{article} %------------------------------------------------------------------------------ @@ -13,7 +13,7 @@ \mplibnumbersystem{double}% \everymplib{% if unknown Ph1: input mcf2graph.mf; fi - sw_calc:=1; + sw_output:=None; sw_fframe:=4; max_blength:=4.5mm; defaultfont:="uhvr8r"; @@ -216,7 +216,7 @@ EN:Vancomycin;MW:1449.25 @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} @@ -255,7 +255,7 @@ EN:Maitotoxin;MW:3425.86 @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 -------------------------------------------------------------------------------- ++------------------------------------------------------------------------------ \end{verbatim} %-------------------------------------------------------------------------------- \begin{mplibcode} -- cgit v1.2.3