%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % Molecular Coding Format manual by Akira Yamaji 2016.01.16 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \documentclass[a4paper]{article} \usepackage[dvipdfmx]{graphicx} %%%%\usepackage[pdftex]{graphicx} %%%%\usepackage{epstopdf} \topmargin=-20mm \textheight=25.5cm \textwidth=16.8cm \oddsidemargin=0mm \unitlength=1mm% \makeatletter %---------------------------------------------------------------------------- \newcount \fontnum% \newcount \tempnum% \fontnum=0% \tempnum=1% %---------------------------------------------------------------------------- \font\@strufont=mcf_man_soc\relax% %---------------------------------------------------------------------------- \def\MCFtitle#1{\framebox{\sf No.\the\tempnum}\hspace{2mm}\bf #1} %---------------------------------------------------------------------------- \def\MCFstru{% \rlap{\makebox(77,3.5)[t]{\makebox(68,43.27){\@strufont\char\fontnum}}}% \advance\fontnum\@ne\relax}% \def\MCFstructure{% \makebox(77,3.5)[t]{\frame{\makebox(68,43.27){\@strufont\char\fontnum}}}% \advance\fontnum\@ne\relax\advance\tempnum\@ne\relax}% %---------------------------------------------------------------------------- \begin{document} \begin{center} {\LARGE\bf Molecular Coding Format manual}\vspace{3mm}\\ Author : Akira Yamaji \quad Date : \today\\ Located at : http://www.ctan.org/pkg/mcf2graph\\ \end{center} \hspace{8mm}% \begin{minipage}{145mm} \quad Molecular Coding Format(MCF) is new linear notation represent chmical structure diagram. This 'Coding' is named from coding(programing) technique like adressing,grouping,macro,etc. There are no Meta language commands in MCF. mcf2graph.mf(metapost/metafont macro) convert MCF file to graphics file pk font,PNG,SVG,EPS or MDL MOL file(V2000). \\ \end{minipage}\vspace{3mm}\\ \linethickness{0.08mm}% %---------------------------------------------------------------------------- \noindent% \begin{minipage}[t][38mm]{90mm} \MCFtitle{Chain} \begin{verbatim} plus(+):anticlockwize,minus(-):clockwize ! : take value depend on current angle and enviroment <30,-60,60,-60,60,-60,60 <30,!,!,!,!,!,! \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Ring} \begin{verbatim} six membered ring ?6 ** ?6 : <-120,60,60,60,60,60,&1 ** &1 : make bond connect to A1 \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Rotate current angle} \begin{verbatim} : change type,angle,length,enviroment of substituent MCf(<30,!`1,/Me~zf`2^30,!`1,/Me~zf`2^30, !2`1,*/Pr>lr,!2`1,*/Pr>rl,!`1) \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Add substituent(1)} \begin{verbatim} sw_numberA:=1; numberA_end:=_skeletonA_end; MCf(<30,!11, 2:/Me,3:/Et,6:/Pr,7:/iPr,10:/tBu,11:/Ph^-30) ** _skeletonA_end : end number of molecular skeleton atom \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Add substituent(2)} \begin{verbatim} ~,^,`,> : change type,angle,length,enviroment of substituent MCf(<30,?6, @(3`2^30,3~wf,4~zf,6~wf^-30,6~zf^30)/H) \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Add substituent(3)} \begin{verbatim} ~,^,`,> : change type,angle,length,enviroment of substituent MCF(<30,!7`1, @(2,3)/*Me`2^30,5:*/Pr>lr,7:*/Pr>rl) \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Chain strech direction environment (1)} \begin{verbatim} >hz : horizontal enviroment (default) >vt : vertical enviroment ?4, @(3^-90,3^-30,3^90)/'(!3,"{>hz}")>hz, @(1^-60,1`2,1^60)/'(!2,"{>vt}")>vt \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Chain strech direction environment (2)} \begin{verbatim} >lr : left-right enviroment >rl : right-left enviroment <30,!6, @(3^-30,3,3^30)/'(!3,"{>lr}")>lr, @(5^-30,5,5^30)/'(!3,"{>rl}")>rl \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Chain strech direction environment (3)} \begin{verbatim} >45 : fixed angle enviroment >'(-90,90,-90) : multi angle enviroment <-30,!6,@(2>45)/'(!3,"{>45}"), @(6>'(-90,90,-90))/'(!3,"{>(-90,90,-90)}") \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Change atom and Substituent} \begin{verbatim} NH,SOO : inset hetero atom and substituent simultaneously <30,!3,NH,!,SOO,!3 \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Change color} \begin{verbatim} @(5)green : change color of A5 green $(3)red : change color of B3 red <30,Ph,@(2,5)N, 2:red,5:blue,3=green \end{verbatim} \end{minipage} %%%%\MCFstructure % for Metafont \makebox(77,3.5)[t]{\frame{\makebox(68,43.27)% {\includegraphics{mcf_man_soc-031.eps}}}}% for dvipdfmx %%%%{\includegraphics[width=30mm]{mcf_man_soc-031.png}}}}% for pdfLaTeX \advance\fontnum\@ne\relax\advance\tempnum\@ne\relax% \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Chain start multiple characters} \begin{verbatim} if chain start multi charactor string, use !0 instead of ! MCd( 1,1)(0 ,0.9)(<30,COOH,!0,!3,COOH) MCd(.8,1)(0.3,0.1)(<30,COOH,!4,COOH) \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{User definition} \begin{verbatim} iBuOH : user defined substructure iBuOH:='(!,/Me,!,OH) MCf(<30,?6,@(4,6)/iBuOH) \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Inline definition} \begin{verbatim} Insert user defined substructure <30,!3,/'(!,/Me,!,OH),!3 \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Example(1) Ampicillin} \begin{verbatim} <45,?4,2:N,2=?5,-1:S, @(3^45,4^-45)/*H,1://O^15, 5:/*COOH^-18,@(6^35,6^-35)/Me, 4\^75,NH,!,//O,!,NH,!,Ph \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Example(2) Cholesterol} \begin{verbatim} <30,?6,$(-4,-2)?6,-4=?5,7=dl, 1:*/OH,@(4,12)*/Me^60,9:*/H^60, 10:/*H^180,@(11,-1)/*H^-60, -1\^17,/*Me,!4,/Me,!, \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Example(3) alfa-Tocopherol} \begin{verbatim} <30,Ph,3=?6, 7:O,@(1,2,5)/Me,8:/*Me^60,6:/OH, 8\,|,!12,@(4,8)/*Me,12:/Me \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Example(4) Caffeine} \begin{verbatim} <30,?6,-4=?5,$(3,8)dl, @(2,6,7,9)N,@(2,6,9)/Me, @(1,5)//O \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Example(5) Lycorine} \begin{verbatim} <30,Ph,-4=?6,-2=?6,6=?5,(9,12)=?5[3], 13=dl,8:N,@(15,17)O, 9:/*H^180,10:*/H^60,13:*/OH,14:/*OH \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Example(6) Gibberellin} \begin{verbatim} <12,?6`1.3,3=?5,9=?7,12\^160`1.6,&8, 4\^155~zf`1.2,O,55,//O^180`1,&2~zb, 5=dl,11=wf,13=wb,7:/COOH,11://Me,1:*/OH, 12:/*OH,2:*/Me,@(3^-60,9^60)*/H \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Font size} \begin{verbatim} beginfont("EN:Caffeine") font_wd#:=30mm#; %<==font width font_ht#:=20mm#; %<==font height sw_font_frame:=1; MCf(<30,?6,-4=?5,$(3,8)dl,@(2,6,7,9)N, @(2,6,9)/Me,@(1,5)//O) endfont \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Max ratio bond/width length} \begin{verbatim} max_bond_width:=0.10; MCd(1,1)( 0, .5)(<30,Ph) max_bond_width:=0.15; %<<== : default MCd(1,1)(.33,.5)(<30,Ph) max_bond_width:=0.25; MCd(1,1)( 1, .5)(<30,Ph) \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Ratio thickness/bond length} \begin{verbatim} ratio_thickness_bond:= 0.005; MCd(1,.6)(0, .5)(<30,Ph) ratio_thickness_bond:= 0.015; %<<== MCd(1,.6)(.5,.5)(<30,Ph) ratio_thickness_bond:= 0.030; MCd(1,.6)(1, .5)(<30,Ph) \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Offset thickness of bond} \begin{verbatim} beginfont() offset_thickness#:=0pt#; MCd(1,.3)(0, .5)(<30,Ph) endfont beginfont() offset_thickness#:=0.2pt#; %<<== MCd(1,.3)(.5,.5)(<30,Ph) endfont beginfont() offset_thickness#:=0.5pt#; MCd(1,.3)(1, .5)(<30,Ph) endfont \end{verbatim} \end{minipage} \MCFstru\MCFstru\MCFstructure% \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Ratio char/bond thickness} \begin{verbatim} ratio_char_bond:=1.0; MCd(1,.6)(0, .5)(<30,?6,5:O,2:NH) ratio_char_bond:=1.5; %<<== MCd(1,.6)(.5,.5)(<30,?6,5:O,2:NH) ratio_char_bond:=2.0; MCd(1,.6)(1, .5)(<30,?6,5:O,2:NH) \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Ratio bondgap/bond length} \begin{verbatim} ratio_bondgap_bond:= 0.10; MCd(1,.6)(0, .5)(<30,Ph) ratio_bondgap_bond:= 0.15; %<<== MCd(1,.6)(.5,.5)(<30,Ph) ratio_bondgap_bond:= 0.20; MCd(1,.6)(1, .5)(<30,Ph) \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Offset of doublebond gap} \begin{verbatim} beginfont() offset_bond_gap#:=0.0pt#; MCd(1,.3)(0, .5)(<30,Ph) endfont beginfont() offset_bond_gap#:=0.3pt#; %<<== MCd(1,.3)(.5,.5)(<30,Ph) endfont beginfont() offset_bond_gap#:=1.0pt#; MCd(1,.3)(1, .5)(<30,Ph) endfont \end{verbatim} \end{minipage} \MCFstru\MCFstru\MCFstructure% \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Ratio atom/bond length} \begin{verbatim} ratio_atom_bond:= 0.25; MCd(1,.6)(0, .5)(<30,?6,@(2,5)O) ratio_atom_bond:= 0.36; %<<== MCd(1,.6)(.5,.5)(<30,?6,@(2,5)O) ratio_atom_bond:= 0.45; MCd(1,.6)(1, .5)(<30,?6,@(2,5)O) \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Offset of atom width} \begin{verbatim} beginfont() offset_atom#:=0.0pt#; MCd(1,.3)(0, .5)(<30,Ph,@(2,4,6)N) endfont beginfont() offset_atom#:=0.8pt#; %<<== MCd(1,.3)(.5,.5)(<30,Ph,@(2,4,6)N) endfont beginfont() offset_atom#:=2.0pt#; MCd(1,.3)(1, .5)(<30,Ph,@(2,4,6)N) endfont \end{verbatim} \end{minipage} \MCFstru\MCFstru\MCFstructure% \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Ratio wedge/bond length} \begin{verbatim} ratio_wedge_bond:=0.10; MCd(1,.6)(0, .5)(<30,?6,5:*/Me) ratio_wedge_bond:=0.12; %<<== MCd(1,.6)(.5,.5)(<30,?6,5:*/Me) ratio_wedge_bond:=0.20;; MCd(1,.6)(1, .5)(<30,?6,5:*/Me) \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Offset of wedge width} \begin{verbatim} beginfont("EN:Offset_wedge") offset_wedge#:=0.0pt#; MCd(1,.3)(0, .5)(<30,?6,5:*/Me) endfont beginfont() offset_wedge#:=0.4pt#; %<<== MCd(1,.3)(.5,.5)(<30,?6,5:*/Me) endfont beginfont() offset_wedge#:=1.0pt#; MCd(1,.3)(1, .5)(<30,?6,5:*/Me) endfont \end{verbatim} \end{minipage} \MCFstru\MCFstru\MCFstructure% \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Ratio font atom gap/atom length} \begin{verbatim} ratio_atomgap_atom:=0.0; MCd(1,.6)(0, .5)(<30,?6,@(2,5)O) ratio_atomgap_atom:=0.050; %<<== MCd(1,.6)(.5,.5)(<30,?6,@(2,5)O) ratio_atomgap_atom:=0.12; MCd(1,.6)(1, .5)(<30,?6,@(2,5)O) \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Ratio chain/ring length} \begin{verbatim} ratio_chain_ring:= 0.4; MCd(1,.6)(0, .5)(<30,?6,5:/Et) ratio_chain_ring:= 0.66; %<<== MCd(1,.6)(.5,.5)(<30,?6,5:/Et) ratio_chain_ring:= 1.0; MCd(1,.6)(1, .5)(<30,?6,5:/Et) \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Ratio zebra gap/bond length} \begin{verbatim} ratio_zebragap_bond:=0.06; MCd(1,.6)(0, .5)(<30,Ph,5:/*Me`1) ratio_zebragap_bond:=0.12; %<<== MCd(1,.6)(.5,.5)(<30,Ph,5:/*Me`1) ratio_zebragap_bond:=0.20; MCd(1,.6)(1, .5)(<30,Ph,5:/*Me`1) \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Margin left and right} \begin{verbatim} margin_left_right:=0mm; MCd(1,1)(0.5,0.9)(<30,CH3,!0,!17,CH3) margin_left_right:=0.4mm; %<<== MCd(1,1)(0.5,0.5)(<30,CH3,!0,!17,CH3) margin_left_right:=5mm; MCd(1,1)(0.5,0.1)(<30,CH3,!0,!17,CH3) \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Margin top and bottom} \begin{verbatim} margin_top_bottom:=0mm; MCd(1,1)(0.1,0.5)(<30,Ph,2:/OH,5:/NH2) margin_top_bottom:=0.4mm; %<<== MCd(1,1)(0.5,0.5)(<30,Ph,2:/OH,5:/NH2) margin_top_bottom:=5mm; MCd(1,1)(0.9,0.5)(<30,Ph,2:/OH,5:/NH2) \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Switch Start Vector} \begin{verbatim} MCd(1,.6)( 0,0.5)(<30,Ph,4:/Cl,3:/F) sw_start_vector:=1; MCd(1,.6)( 1,0.5)(<30,Ph,4:/Cl,3:/F) \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Switch Numbering atom} \begin{verbatim} numberA_start:=3; numberA_end:=8; sw_numberA:=1; MCd(1,1)(.5,.9)(<30,!9) sw_numberA:=2; MCd(1,1)(.5,.5)(<30,!9) sw_numberA:=3; MCd(1,1)(.5,.1)(<30,!9) ** default: numberA_start=1 numberA_end=4095 \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Switch Numbering bond} \begin{verbatim} numberB_start:=3; numberB_end:=8; sw_numberB:=1; MCd(1,1)(.5,.9)(<30,!9) sw_numberB:=2; MCd(1,1)(.5,.5)(<30,!9) sw_numberB:=3; MCd(1,1)(.5,.1)(<30,!9) ** default: numberB_start=1 numberB_end=4095 \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Switch font frame} \begin{verbatim} sw_font_frame:=1; MCf(<30,Ph,4:/Cl,3:/F) \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Switch molecular frame} \begin{verbatim} MCd(1,.6)(0,0.5)(<30,Ph,4:/Cl,3:/F) sw_mol_frame:=1; MCd(1,.6)(1,0.5)(<30,Ph,4:/Cl,3:/F) \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Switch atom frame} \begin{verbatim} sw_atom_frame:=1; MCf(<30,Ph,4:/COOH,3:/OH) \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Switch solid mode} \begin{verbatim} MCd(1,.8)( 0,0.5)(<30,Ph,4:/Cl,3:/F) sw_solid:=1; ratio_bond_width:=0.08; MCd(1,.8)( 1,0.5)(<30,Ph,4:/Cl,3:/F) \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Switch Expand} \begin{verbatim} MCd(1,.6)(0,0.5)(<30,Ph,4:/COOH,3:/NH2) sw_expand:=1; MCd(1,.6)(1,0.5)(<30,Ph,4:/COOH,3:/NH2) \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Function MCd (draw)} \begin{verbatim} MCd(a,b)(c,d)(...) a: ratio molecular width/font width b: ratio molecular hight/font hight c: x axis position d:y axis position MCd(1,0.8)(0.2,0.9)(<30,Ph,2:/OH,5:/NH2) MCd(1,0.8)(0.8,0.1)(<30,Ph,2:/OH,5:/NH2) \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Function MCf (fit draw)} \begin{verbatim} MCf(...) : MCd(1,1)(0.5,0.5)(...) sw_font_frame:=1; sw_mol_frame:=1; MCf(<30,Ph,2:/OH,5:/NH2) \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Local setting} \begin{verbatim} beginfont("NO:1") sw_mol_frame:=1; % <<== Local setting MCd(1,.5)(0.0,0.5)(<30,Ph,@(2)N) endfont beginfont("NO:2") MCd(1,.5)(0.5,0.5)(<30,Ph,@(2,4)N) endfont beginfont("NO:3") MCd(1,.5)(1.0,0.5)(<30,Ph,@(2,4,6)N) endfont \end{verbatim} \end{minipage} \MCFstru\MCFstru\MCFstructure% \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Global setting} \begin{verbatim} sw_mol_frame:=1; % <<== Global setting beginfont("NO:1") MCd(1,.5)(0.0,0.5)(<30,Ph,@(2)N) endfont beginfont("NO:2") MCd(1,.5)(0.5,0.5)(<30,Ph,@(2,4)N) endfont beginfont("NO:3") MCd(1,.5)(1.0,0.5)(<30,Ph,@(2,4,6)N) endfont \end{verbatim} \end{minipage} \MCFstru\MCFstru\MCFstructure% \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Output molecular infomation} \begin{verbatim} beginfont() sw_info_weight:=sw_info_formula:=1; MCf(...) endfont %% Output to mcf_man_soc-info.aux %% \INFO{{F:mcf_man_soc}{C:82}{MWc:194.19174} {FMc:C8H10N4O2}}% MWc:calculated molecular weight FMc:calculated molecular formula \end{verbatim} \end{minipage} \MCFstructure \vspace{5mm}\\ %----------------------------------------------------------------------------- \begin{minipage}[t][38mm]{90mm} \MCFtitle{Output additional infomation} \begin{verbatim} beginfont("EN:Caffeine","CAS:58-08-2") MCf(...) endfont %% Output to mcf_man_soc-info.aux %% \INFO{{F:mcf_man_soc}{C:83}{EN:Caffeine} {CAS:58-08-2}}% *F:filename *C:char number EN:molecular name CAS:CAS number *:default output \end{verbatim} \end{minipage} \MCFstructure %----------------------------------------------------------------------------- \end{document}