diff options
author | Karl Berry <karl@freefriends.org> | 2021-01-03 22:29:20 +0000 |
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committer | Karl Berry <karl@freefriends.org> | 2021-01-03 22:29:20 +0000 |
commit | 6e95eb9f5ffa8d677a43a498ee09248674790abc (patch) | |
tree | d3a44b77349ddff1654a2fa1f1efe78984a29253 /Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex | |
parent | 044381dbe44969b9b093562cb26d8385ac635cb9 (diff) |
mcf2graph (3jan21)
git-svn-id: svn://tug.org/texlive/trunk@57310 c570f23f-e606-0410-a88d-b1316a301751
Diffstat (limited to 'Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex')
-rw-r--r-- | Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex | 78 |
1 files changed, 44 insertions, 34 deletions
diff --git a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex index f879fd6ab7e..2573d33c6d3 100644 --- a/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex +++ b/Master/texmf-dist/doc/metapost/mcf2graph/mcf_manual.tex @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Molecular Coding Format manual by Akira Yamaji 2020.12.12 +% Molecular Coding Format manual by Akira Yamaji 2021.01.03 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% \documentclass[a4paper]{article} %%%%\documentclass[a4paper,twoside]{article} @@ -485,12 +485,12 @@ exact mass, molecular formula. \subsubsection{Insert group} \begin{verbatim} / : single - <-30,!,/Me,!,/Et,!3,/Pr,!,/iPr, - !3,/tBu,!,/Ph^-30,! + <-30,!,/_,!,/!,!3,/!2,!,/?!, + !3,/??!,!,/Ph^-30,! - ** Me:methyl(/_) Et:ethyl(/!) - Pr:propyl(/!2) iPr:isopropyl - tBu:tertial buthyl Ph:phenyl + ** /_ : methyl /! : ethyl + /!2 : propyl /?! : isopropyl + /??! : tert-butyl /Ph : phenyl \end{verbatim} \MCFgraph %----------------------------------------------------------------------------- @@ -533,7 +533,7 @@ exact mass, molecular formula. \subsubsection{Add group} \begin{verbatim} <30,!17,2:/_,4:/!,6:/!2, - 10:/iPr,14:/tBu,16:/Ph^-60 + 10:/?!,14:/??!,16:/Ph^-60 \end{verbatim} \MCFgraph %----------------------------------------------------------------------------- @@ -585,9 +585,12 @@ exact mass, molecular formula. \subsubsection{Fixed rotate angle} \index{\textgreater}% \begin{verbatim} - >45 : rotate 45 + >n : rotate n + + <30,!4, + 2:/!6>30, % 2:\,30,30,30,30,30,30 + 4:/!4>-45 % 4:\,-45,-45,-45,-45 - <30,!6,6>45:/!3 \end{verbatim} \MCFgraph %----------------------------------------------------------------------------- @@ -601,28 +604,38 @@ exact mass, molecular formula. %----------------------------------------------------------------------------- \subsection{Miscellaneous} %----------------------------------------------------------------------------- -\subsubsection{} +\subsubsection{Abbreviated parts} +\index{N!}% +\begin{verbatim} + NH : N,/H~nl + N! : N,/_ + N!2 : N,/! + SO : S,//O + SOO : S,//O^35,//^-35 + + <-30,!2,NH,!2,N!,!2,N!2,SO,!2,SOO,! +\end{verbatim} +\MCFgraph +\index{?!}% +\index{??}% \begin{verbatim} - NH,SO,SOO : - insert hetero atom and group - simultaneously + ?! : /_,! + ?? : /_^35,/_-35 + /?! : isopropyl + /??! : tert-butyl + /N?! : dimethylamino - <-30,!2,NH,!,SO,!,SOO,! - <-30,!4,3:NH,5:SO,7:SOO + <30,!9`1,?!,!,??,!, + 2:??,4:/??,6:/??!,8:/N?! \end{verbatim} \MCFgraph %----------------------------------------------------------------------------- \subsubsection{Make block} -\index{\textbar\textless \textgreater\textbar}% |< \index{\textbar= =\textbar}% |= \begin{verbatim} - |< : start brock - >| : end brock - |= : start brock / bond length=n =| : end brock - <-30,!2,|<,``1.2,!4,>|,!2 <-30,!2,|=1.2,!4,=|,!2 \end{verbatim} \MCFgraph @@ -641,8 +654,7 @@ exact mass, molecular formula. <30,!, /'(!,/_,!,OH), !4,/'(!,/_,!,OH),!3 - <30,!8, - {2,6}:/'(!,/_,!,OH) + <30,!8,{2,6}:/'(!,/_,!,OH) \end{verbatim} \MCFgraph %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% @@ -1366,8 +1378,7 @@ beginfont("EN:Paclitaxel","MW:853.91") 1:\,O,!,//O,!,*/OH,!,/Ph, 60~wf,NH,-60,//O,60,Ph, 7:\*,O,-45,//O,60,Ph, - 11:*\,O,-60,//O,60, - 12:\*^-15,O,60,//O,-60 + 11:*/OCO!>rl,12:/*OCO!^-15>lr ) endfont \end{verbatim} @@ -1408,13 +1419,13 @@ beginfont("EN:Quinine","MW:324.42") MC( <30,Ph,3=Ph,7:N,6:/O!, 10:\,*/OH,/H~zf^-60,!, - |,?6,2:N,1:*/H^60,4:*\,!!, + |,?6,2:N,1:*/H^60,4:*/!!, 2:@,165~zf,60,5~zb:# ) endfont \end{verbatim} \MCFgraph -%----------------------------------------------------------------------------- +%------------------------------------------------------------------------ \onecolumn \section{Example to use mcf2graph} \subsection{Molecular definition file} @@ -1436,8 +1447,7 @@ outputtemplate:="%j-%3c.png"; > %------------------------------------------------------------------------- beginfont("N:1","EN:Ampicillin") > begin font(information) MC(<45,?4,2:N,2=?5,-1:S, > begin MCF (1) - {3^45,4^-45}:/*H,1://O^15,5:/*COOH^-18, > - {6^35,6^-35}:/_, > + {3^45,4^-45}:/*H,1://O^15,5:/*COOH^-18,6:??, > 4:@,75,NH,!,//O,!,/*NH,!,Ph) > end MCF endfont > end font %------------------------------------------------------------------------ @@ -1445,7 +1455,7 @@ beginfont("N:2","EN:Cholesterol") > begin font(information) MC(<30,?6,{-4,-2}=?6,-4=?5,7=dl, > begin MCF (2) 1:*/OH,{4,12}:*/_^60,9:*/H^60, > 10:/*H^180,{11,-1}:/*H^-60, > - -1:@,17,/*_,!4,/_,!) > end MCF + -1:@,17,/*_,!4,?!) > end MCF endfont > end font %------------------------------------------------------------------------ beginfont("N:3","EN:Limonin") > begin font(information) @@ -1461,7 +1471,7 @@ beginfont("N:4","EN:beta-carotene) > begin font(information) MC(<30,?6,3=dl,{3,5^35,5^-35}:/_, > begin MCF (4) 4:\,|,!18,{1,3,5,7,9,11,13,15,17}=dr, > {3,7,12,16}:/_, > - |,?6,6=dl,{6,2^35,2^-35}:/_) > end MCF + |,?6,6=dl,2:??,6:/_) > end MCF endfont > end font %------------------------------------------------------------------------ bye @@ -1735,15 +1745,15 @@ endfont; %-------------------------------------------------------------------- \begin{document} \unitlength=1mm% -\INFO{F:mcf_man_soc,C:139,NO:1,mw:349.40462,fm:C16H19N3O4S,EN:Ampicillin}% -\INFO{F:mcf_man_soc,C:140,NO:2,mw:386.6532,fm:C27H46O,EN:Cholesterol}% +\INFO{F:mcf_man_soc,C:140,NO:1,mw:349.40462,fm:C16H19N3O4S,EN:Ampicillin}% +\INFO{F:mcf_man_soc,C:141,NO:2,mw:386.6532,fm:C27H46O,EN:Cholesterol}% \end{document} %-------------------------------------------------------------------- \end{verbatim}% %############################################################################ %------------------------------------------------------------------------ -\INFO{F:mcf_man_soc,C:139,NO:1,mw:349.40462,fm:C16H19N3O4S,EN:Ampicillin}% -\INFO{F:mcf_man_soc,C:140,NO:2,mw:386.6532,fm:C27H46O,EN:Cholesterol}% +\INFO{F:mcf_man_soc,C:140,NO:1,mw:349.40462,fm:C16H19N3O4S,EN:Ampicillin}% +\INFO{F:mcf_man_soc,C:141,NO:2,mw:386.6532,fm:C27H46O,EN:Cholesterol}% %------------------------------------------------------------------------ \printindex %------------------------------------------------------------------------ |