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-rw-r--r--graphics/mcf2graph/mcf_manual.tex90
1 files changed, 49 insertions, 41 deletions
diff --git a/graphics/mcf2graph/mcf_manual.tex b/graphics/mcf2graph/mcf_manual.tex
index eb640aac46..f6e773eb33 100644
--- a/graphics/mcf2graph/mcf_manual.tex
+++ b/graphics/mcf2graph/mcf_manual.tex
@@ -1,5 +1,5 @@
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% Molecular Coding Format manual by Akira Yamaji 2022.07.18
+% Molecular Coding Format manual by Akira Yamaji 2022.08.22
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
\documentclass[a4paper]{article}
%%%\usepackage{graphicx}
@@ -1503,7 +1503,7 @@ tag2:="C"; > char No
tag3:="mw"; % calculated molecular weight >
tag4:="fm"; % calculated molecular formula >
outputformat:="png"; hppp:=vppp:=0.1; > PNG output
-outputtemplate:="%j-%3c.png"; >
+outputtemplate:="c%3c-%{EN_}.png"; >
%-------------------------------------------------------------------------
beginfigm("EN:Ampicillin","MW:349.405") > information
MC(<45,?4,-3=?5,2:N,7:S, > immediately compile
@@ -1534,13 +1534,13 @@ beginfigm("t:EN","v:Cytosine") > select EN="Cytosine"
endfigm >
%------------------------------------------------------------------------------
beginfigm("t:n","v+:4") > v+:4 = select No.4
- if mc_check(mc)=0: MC(scantokens(mc)) fi > keep file open
+ if mc_check(mc)=0: MC(scantokens(mc)) fi > keep file open
endfigm >
%------------------------------------------------------------------------------
forever:
%%%%%%%%%% beginfigm("f:mcf_library","v+:*") > select all
beginfigm("f:mcf_library","t:EXA","v+:1") > 'v+:1'= select EXA=1
- if f_EOF=0: if mc_check(mc)=0: MC(scantokens(mc)) fi fi > keep file open
+ if f_EOF=0: if mc_check(mc)=0: MC(scantokens(mc)) fi fi > keep file open
endfigm >
exitif f_EOF=1; > exit if file end
endfor
@@ -1553,58 +1553,61 @@ bye
\subsection{Molecular library file}
\begin{verbatim}
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-% molecular library file mcf_library.mcf by Akira Yamaji 2022.03.13
+% molecular library file mcf_library.mcf by Akira Yamaji 2022.08.21
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% tag1:var1;tag2:var2;tag3:var3 .....
% first character of line "%" comment out
-% first character of line "+" begin MCF
-% first string of line "+-" end MCF
-% Cat = Category
+% first character of line "+" start,stop MCF
+% Cat = Category,EN = Name,MW = Molecular weight
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
-Cat:biological;EN:Adenine;MW:135.13
+%==============================================================================
+% molecular data for mcf_example.tex EXA:1[155] EXA:2[7]
+%==============================================================================
+Cat:biological;EN:Adenine;MW:135.13;EXA:1
+
<30,?6,3=?5,{1,3,5,9}=dl,{2,6,9}:N,5:/NH2,7:NH
-+------------------------------------------------------------------------------
-Cat:biological;EN:Guanine;MW:151.13
++
+%------------------------------------------------------------------------------
+Cat:biological;EN:Guanine;MW:151.13;EXA:1
+
<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
++
+%------------------------------------------------------------------------------
+Cat:biological;EN:Cytosine;MW:111.10;EXA:1
+
<30,?6,{4,6}=dl,4:N,3://O,2:NH,5:/NH2
-+------------------------------------------------------------------------------
-Cat:biological;EN:Thymine;MW:126.11
++
+%------------------------------------------------------------------------------
+Cat:biological;EN:Thymine;MW:126.11;EXA:1
+
<30,?6,3=dl,{2,6}:NH,{1,5}://O,4:/_
-+------------------------------------------------------------------------------
-Cat:biological;EN:Uracil;MW:112.09
++
+%------------------------------------------------------------------------------
+Cat:biological;EN:Uracil;MW:112.09;EXA:1
+
<30,?6,6=dl,{3,5}://O,{2,4}:NH
-+------------------------------------------------------------------------------
-Cat:biological;EN:Geraniol;MW:154.25
+
-<30,!8,OH,{2,6}=dr,{2,6}:/_
-+------------------------------------------------------------------------------
-Cat:biological;EN:Limonene;MW:136.24
+%== Amino acid ================================================================
+Cat:biological;EN:Glycine;MW:75.07;EXA:-
++
+<30,NH2,!2,COOH
++
+%------------------------------------------------------------------------------
+Cat:biological;EN:Glycine;MW:75.07;EXA:-
++
+<30,NH2,!2,COOH
+
-<30,?6,2=dl,2:/_,@5,*\,/_,!!
-+------------------------------------------------------------------------------
-Cat:biological;EN:l-Menthol;MW:156.27
+%------------------------------------------------------------------------------
+Cat:biological;EN:L-Alanine;MW:89.10;EXA:-
+
-<30,?6,2:/*?!,5:*/_,3:*/OH
-+------------------------------------------------------------------------------
-Cat:biological;EN:Vanillin;MW:152.15
+<30,NH2,!~wb,?!,COOH
+
-<30,Ph,2:/OH,3:/O!,5:/CHO
-+------------------------------------------------------------------------------
-Cat:biological;EN:Allicin;MW:162.28
+%------------------------------------------------------------------------------
+Cat:biological;EN:L-Valine;MW:117.15;EXA:-
+
-<-30,!!,!2,SO,!,S,!2,!!
-+------------------------------------------------------------------------------
-Cat:biological;EN:Stearic acid;MW:284.48
+<30,NH2,!~wb,/?!,!,COOH
+
-<30,!17,COOH
-+------------------------------------------------------------------------------
+%------------------------------------------------------------------------------
\end{verbatim}
%------------------------------------------------------------------------------
\noindent%
@@ -1646,25 +1649,30 @@ mc_query("Cat=biological","MW>=285","MW<=290","a:EN");
Cat:biological;EN:Atoropin;MW:289.375;EXA:1
+
<30,O,!,//O,!2,Ph,@$1,\~zb^-60,|,?7`1.1,@6,*\^190`1.25,N!,&3~wb,$3:/!OH~wv
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Luteolin;MW:286.24;EXA:-
+
<30,Ph,3=?6,9=dl,10:O,7://O,@9,\,Ph,{2,6,14,15}:/OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Lycorine;MW:287.315;EXA:1
+
<30,Ph,{-4,-2}=?6,{6,(9,12)}=?5,13=dl,8:N,{15,17}:O,
{9'^180,10^60}:*/H,{13,14'}:*/OH
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Morphine;MW:285.343;EXA:1
+
<30,Ph,{2,-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
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
Cat:biological;EN:Piperine;MW:285.343;EXA:1
+
<30,Ph,-1=?5,{-1,-3}:O,@4,\,!!,!,!!,!,//O,!,?6,-6:N
-+------------------------------------------------------------------------------
++
+%------------------------------------------------------------------------------
\end{verbatim}
%------------------------------------------------------------------------------
\noindent%