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authorNorbert Preining <norbert@preining.info>2021-04-19 03:01:15 +0000
committerNorbert Preining <norbert@preining.info>2021-04-19 03:01:15 +0000
commit272d21375e83d59014b6591075291d172bbfa007 (patch)
tree3b31e540e7fd1651b8c4704fc1c5300a29b91696 /graphics
parent1cb659efaeb0261c3f5267df4f47b6ad4d673f48 (diff)
CTAN sync 202104190301
Diffstat (limited to 'graphics')
-rw-r--r--graphics/mcf2graph/CHANGELOG17
-rw-r--r--graphics/mcf2graph/README33
-rw-r--r--graphics/mcf2graph/mcf2graph.mf284
-rw-r--r--graphics/mcf2graph/mcf_data_base.mcf638
-rw-r--r--graphics/mcf2graph/mcf_exa_soc.mf50
-rw-r--r--graphics/mcf2graph/mcf_example.pdfbin319847 -> 319877 bytes
-rw-r--r--graphics/mcf2graph/mcf_example.tex5
-rw-r--r--graphics/mcf2graph/mcf_man_soc.mf8
-rw-r--r--graphics/mcf2graph/mcf_manual.pdfbin374447 -> 375534 bytes
-rw-r--r--graphics/mcf2graph/mcf_manual.tex183
-rw-r--r--graphics/mcf2graph/mcf_mplib_exa.pdfbin195848 -> 195927 bytes
-rw-r--r--graphics/mcf2graph/mcf_mplib_exa.tex10
12 files changed, 651 insertions, 577 deletions
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])<nA: nA:=xpart(posM[1][i]); fi
- if xpart(posM[2][i])>nB: nB:=xpart(posM[2][i]); fi
- if ypart(posM[1][i])<nC: nC:=ypart(posM[1][i]); fi
- if ypart(posM[2][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])<nA: nA:=xpart(posM[1][i]); fi
+ if xpart(posM[2][i])>nB: nB:=xpart(posM[2][i]); fi
+ if ypart(posM[1][i])<nC: nC:=ypart(posM[1][i]); fi
+ if ypart(posM[2][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
--- a/graphics/mcf2graph/mcf_example.pdf
+++ b/graphics/mcf2graph/mcf_example.pdf
Binary files 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
--- a/graphics/mcf2graph/mcf_manual.pdf
+++ b/graphics/mcf2graph/mcf_manual.pdf
Binary files 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
--- a/graphics/mcf2graph/mcf_mplib_exa.pdf
+++ b/graphics/mcf2graph/mcf_mplib_exa.pdf
Binary files 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}