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<h1>inchiformat.h</h1> </div>
</div>
<div class="contents">
<a href="inchiformat_8h.shtml">Go to the documentation of this file.</a><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001 <span class="comment">/**********************************************************************</span>
<a name="l00002"></a>00002 <span class="comment">Copyright (C) 2005,2006,2007 Chris Morley</span>
<a name="l00003"></a>00003 <span class="comment"></span>
<a name="l00004"></a>00004 <span class="comment">Based on the IUPAC InChI reference software, which is distributed</span>
<a name="l00005"></a>00005 <span class="comment">under the GNU LGPL:</span>
<a name="l00006"></a>00006 <span class="comment">Copyright (C) 2005 The International Union of Pure and Applied Chemistry</span>
<a name="l00007"></a>00007 <span class="comment">IUPAC International Chemical Identifier (InChI) (contact:secretariat@iupac.org)</span>
<a name="l00008"></a>00008 <span class="comment"></span>
<a name="l00009"></a>00009 <span class="comment">This program is free software; you can redistribute it and/or modify</span>
<a name="l00010"></a>00010 <span class="comment">it under the terms of the GNU General Public License as published by</span>
<a name="l00011"></a>00011 <span class="comment">the Free Software Foundation version 2 of the License.</span>
<a name="l00012"></a>00012 <span class="comment"></span>
<a name="l00013"></a>00013 <span class="comment">This program is distributed in the hope that it will be useful,</span>
<a name="l00014"></a>00014 <span class="comment">but WITHOUT ANY WARRANTY; without even the implied warranty of</span>
<a name="l00015"></a>00015 <span class="comment">MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</span>
<a name="l00016"></a>00016 <span class="comment">GNU General Public License for more details.</span>
<a name="l00017"></a>00017 <span class="comment">***********************************************************************/</span>
<a name="l00018"></a>00018 <span class="preprocessor">#include <openbabel/babelconfig.h></span>
<a name="l00019"></a>00019 <span class="preprocessor">#include <<a class="code" href="mol_8h.shtml" title="Handle molecules. Declarations of OBMol, OBAtom, OBBond, OBResidue. (the main header for Open Babel)...">openbabel/mol.h</a>></span>
<a name="l00020"></a>00020 <span class="preprocessor">#include <<a class="code" href="obconversion_8h.shtml" title="Handle file conversions. Declaration of OBFormat, OBConversion.">openbabel/obconversion.h</a>></span>
<a name="l00021"></a>00021 <span class="preprocessor">#include <<a class="code" href="obmolecformat_8h.shtml" title="Subclass of OBFormat for conversion of OBMol.">openbabel/obmolecformat.h</a>></span>
<a name="l00022"></a>00022
<a name="l00023"></a>00023 <span class="preprocessor">#include "inchi_api.h"</span>
<a name="l00024"></a>00024 <span class="preprocessor">#ifdef HAVE_SSTREAM</span>
<a name="l00025"></a>00025 <span class="preprocessor"></span><span class="preprocessor">#include <sstream></span>
<a name="l00026"></a>00026 <span class="preprocessor">#else</span>
<a name="l00027"></a>00027 <span class="preprocessor"></span><span class="preprocessor">#include <strstream></span>
<a name="l00028"></a>00028 <span class="preprocessor">#endif</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#include <set></span>
<a name="l00030"></a>00030 <span class="preprocessor">#include <vector></span>
<a name="l00031"></a>00031 <span class="preprocessor">#include "<a class="code" href="chiral_8h.shtml" title="Detect chiral atoms and molecules.">openbabel/chiral.h</a>"</span>
<a name="l00032"></a>00032
<a name="l00033"></a>00033 <span class="keyword">using namespace </span>std;
<a name="l00034"></a>00034 <span class="keyword">namespace </span>OpenBabel
<a name="l00035"></a>00035 {
<a name="l00036"></a>00036 <span class="keyword">extern</span> <span class="keywordtype">string</span> <a class="code" href="namespaceOpenBabel.shtml#a2125d19f69be16ee30183e9fa65c05d1">GetInChI</a>(istream& is);
<a name="l00037"></a>00037
<a name="l00038"></a><a class="code" href="classOpenBabel_1_1InChIFormat.shtml">00038</a> <span class="keyword">class </span><a class="code" href="classOpenBabel_1_1InChIFormat.shtml">InChIFormat</a> : <span class="keyword">public</span> <a class="code" href="classOpenBabel_1_1OBMoleculeFormat.shtml" title="An OBFormat convenience subclass for conversion to/from OBMol data.">OBMoleculeFormat</a>
<a name="l00039"></a>00039 {
<a name="l00040"></a>00040 <span class="keyword">public</span>:
<a name="l00041"></a><a class="code" href="classOpenBabel_1_1InChIFormat.shtml#ab067ea3126693da85fb6a5b158447d01">00041</a> <a class="code" href="classOpenBabel_1_1InChIFormat.shtml">InChIFormat</a>()
<a name="l00042"></a>00042 {
<a name="l00043"></a>00043 OBConversion::RegisterFormat(<span class="stringliteral">"inchi"</span>,<span class="keyword">this</span>);
<a name="l00044"></a>00044 OBConversion::RegisterOptionParam(<span class="stringliteral">"n"</span>, <span class="keyword">this</span>, 0, OBConversion::INOPTIONS);
<a name="l00045"></a>00045 OBConversion::RegisterOptionParam(<span class="stringliteral">"t"</span>, <span class="keyword">this</span>);
<a name="l00046"></a>00046 OBConversion::RegisterOptionParam(<span class="stringliteral">"l"</span>, <span class="keyword">this</span>);
<a name="l00047"></a>00047 OBConversion::RegisterOptionParam(<span class="stringliteral">"X"</span>, <span class="keyword">this</span>, 1, OBConversion::OUTOPTIONS);
<a name="l00048"></a>00048 OBConversion::RegisterOptionParam(<span class="stringliteral">"K"</span>, <span class="keyword">this</span>, 0, OBConversion::OUTOPTIONS);
<a name="l00049"></a>00049 OBConversion::RegisterOptionParam(<span class="stringliteral">"F"</span>, <span class="keyword">this</span>, 0, OBConversion::OUTOPTIONS);
<a name="l00050"></a>00050 OBConversion::RegisterOptionParam(<span class="stringliteral">"X"</span>, <span class="keyword">this</span>, 1, OBConversion::INOPTIONS);
<a name="l00051"></a>00051 OBConversion::RegisterOptionParam(<span class="stringliteral">"T"</span>, <span class="keyword">this</span>, 1, OBConversion::OUTOPTIONS);
<a name="l00052"></a>00052 }
<a name="l00053"></a>00053
<a name="l00054"></a><a class="code" href="classOpenBabel_1_1InChIFormat.shtml#a4a6b8d1611d5d963fc29982cc1ebcbf7">00054</a> <span class="keyword">virtual</span> <span class="keyword">const</span> <span class="keywordtype">char</span>* Description()
<a name="l00055"></a>00055 {
<a name="l00056"></a>00056 <span class="keywordflow">return</span>
<a name="l00057"></a>00057 <span class="stringliteral">"InChI format\n"</span>
<a name="l00058"></a>00058 <span class="stringliteral">"IUPAC/NIST molecular identifier\n\n"</span>
<a name="l00059"></a>00059
<a name="l00060"></a>00060 <span class="stringliteral">"Write Options, e.g. -xat\n"</span>
<a name="l00061"></a>00061 <span class="stringliteral">" Standard InChI is written unless certain InChI options are used\n"</span>
<a name="l00062"></a>00062 <span class="stringliteral">" K output InChIKey only\n"</span>
<a name="l00063"></a>00063 <span class="stringliteral">" t add molecule name after InChI\n"</span>
<a name="l00064"></a>00064 <span class="stringliteral">" w ignore less important warnings\n"</span>
<a name="l00065"></a>00065 <span class="stringliteral">" These are:\n"</span>
<a name="l00066"></a>00066 <span class="stringliteral">" \'Omitted undefined stereo\'\n"</span>
<a name="l00067"></a>00067 <span class="stringliteral">" \'Charges were rearranged\'\n"</span>
<a name="l00068"></a>00068 <span class="stringliteral">" \'Proton(s) added/removed\'\n"</span>
<a name="l00069"></a>00069 <span class="stringliteral">" \'Metal was disconnected\'\n"</span>
<a name="l00070"></a>00070 <span class="stringliteral">" a output auxilliary information\n"</span>
<a name="l00071"></a>00071 <span class="stringliteral">" l display InChI log\n"</span>
<a name="l00072"></a>00072 <span class="stringliteral">" s recalculate wedge and hash bonds(2D structures only)\n"</span>
<a name="l00073"></a>00073 <span class="stringliteral">" **Uniqueness options** (see also ``--unique`` and ``--sort`` which are more versatile)\n"</span>
<a name="l00074"></a>00074 <span class="stringliteral">" u output only unique molecules\n"</span>
<a name="l00075"></a>00075 <span class="stringliteral">" U output only unique molecules and sort them\n"</span>
<a name="l00076"></a>00076 <span class="stringliteral">" e compare first molecule to others\n"</span>
<a name="l00077"></a>00077 <span class="stringliteral">" This can also be done with :ref:`InChICompare format <Compare_molecules_using_InChI>`::\n\n"</span>
<a name="l00078"></a>00078 <span class="stringliteral">" babel first.smi second.mol third.cml -ok\n\n"</span>
<a name="l00079"></a>00079 <span class="stringliteral">" T <param> truncate InChI according to various parameters\n"</span>
<a name="l00080"></a>00080 <span class="stringliteral">" See below for possible truncation parameters.\n"</span>
<a name="l00081"></a>00081 <span class="stringliteral">" These can be combined, e.g. ``/nochg/noiso``\n"</span>
<a name="l00082"></a>00082 <span class="stringliteral">" X <Option string> Additional InChI options\n"</span>
<a name="l00083"></a>00083 <span class="stringliteral">" See InChI documentation.\n"</span>
<a name="l00084"></a>00084 <span class="stringliteral">" These options should be space delimited in a single quoted string.\n\n"</span>
<a name="l00085"></a>00085 <span class="stringliteral">" - Structure perception (compatible with stdInChI): ``NEWPSOFF``, ``DoNotAddH``, ``SNon``\n"</span>
<a name="l00086"></a>00086 <span class="stringliteral">" - Stereo interpretation (produces non-standard InChI): ``SRel``, ``SRac``,\n"</span>
<a name="l00087"></a>00087 <span class="stringliteral">" ``SUCF``, ``ChiralFlagON``, ``ChiralFlagOFF``\n"</span>
<a name="l00088"></a>00088 <span class="stringliteral">" - InChI creation options (produces non-standard InChI): ``SUU``, ``SLUUD``,\n"</span>
<a name="l00089"></a>00089 <span class="stringliteral">" ``FixedH``, ``RecMet``, ``KET``, ``15T``\n"</span>
<a name="l00090"></a>00090 <span class="stringliteral">" The following options are for convenience, e.g. ``-xF``\n"</span>
<a name="l00091"></a>00091 <span class="stringliteral">" but produce non-standard InChI.\n"</span>
<a name="l00092"></a>00092 <span class="stringliteral">" F include fixed hydrogen layer\n"</span>
<a name="l00093"></a>00093 <span class="stringliteral">" M include bonds to metal\n\n"</span>
<a name="l00094"></a>00094
<a name="l00095"></a>00095 <span class="stringliteral">"Read Options, e.g. -an\n"</span>
<a name="l00096"></a>00096 <span class="stringliteral">" X <Option string> List of InChI options\n"</span>
<a name="l00097"></a>00097 <span class="stringliteral">" n molecule name follows InChI on same line\n"</span>
<a name="l00098"></a>00098 <span class="stringliteral">" a add InChI string to molecule name\n\n"</span>
<a name="l00099"></a>00099
<a name="l00100"></a>00100 <span class="stringliteral">"Truncation parameters used with ``-xT``:\n\n"</span>
<a name="l00101"></a>00101 <span class="stringliteral">"/formula formula only\n"</span>
<a name="l00102"></a>00102 <span class="stringliteral">"/connect formula and connectivity only\n"</span>
<a name="l00103"></a>00103 <span class="stringliteral">"/nostereo ignore E/Z and sp3 stereochemistry\n"</span>
<a name="l00104"></a>00104 <span class="stringliteral">"/sp3 ignore sp3 stereochemistry\n"</span>
<a name="l00105"></a>00105 <span class="stringliteral">"/noEZ ignore E/Z steroeochemistry\n"</span>
<a name="l00106"></a>00106 <span class="stringliteral">"/nochg ignore charge and protonation\n"</span>
<a name="l00107"></a>00107 <span class="stringliteral">"/noiso ignore isotopes\n\n"</span>
<a name="l00108"></a>00108 ;
<a name="l00109"></a>00109 };
<a name="l00110"></a>00110
<a name="l00111"></a><a class="code" href="classOpenBabel_1_1InChIFormat.shtml#a1d3a8785a0ad0c85b98fa3406a64d50f">00111</a> <span class="keyword">virtual</span> <span class="keyword">const</span> <span class="keywordtype">char</span>* SpecificationURL()
<a name="l00112"></a>00112 { <span class="keywordflow">return</span> <span class="stringliteral">"http://www.iupac.org/inchi/"</span>;};
<a name="l00113"></a>00113
<a name="l00114"></a>00114 <span class="keyword">virtual</span> <span class="keywordtype">bool</span> ReadMolecule(<a class="code" href="classOpenBabel_1_1OBBase.shtml" title="Base Class.">OBBase</a>* pOb, <a class="code" href="classOpenBabel_1_1OBConversion.shtml" title="Class to convert from one format to another.">OBConversion</a>* pConv);
<a name="l00115"></a>00115 <span class="keyword">virtual</span> <span class="keywordtype">bool</span> WriteMolecule(<a class="code" href="classOpenBabel_1_1OBBase.shtml" title="Base Class.">OBBase</a>* pOb, <a class="code" href="classOpenBabel_1_1OBConversion.shtml" title="Class to convert from one format to another.">OBConversion</a>* pConv);
<a name="l00116"></a>00116 <span class="keyword">virtual</span> <span class="keywordtype">int</span> SkipObjects(<span class="keywordtype">int</span> n, <a class="code" href="classOpenBabel_1_1OBConversion.shtml" title="Class to convert from one format to another.">OBConversion</a>* pConv);
<a name="l00117"></a>00117
<a name="l00118"></a>00118 <span class="keyword">static</span> <span class="keywordtype">char</span> CompareInchi(<span class="keyword">const</span> <span class="keywordtype">string</span>& Inchi1, <span class="keyword">const</span> <span class="keywordtype">string</span>& Inchi2);
<a name="l00119"></a>00119 <span class="keyword">static</span> <span class="keywordtype">string</span> InChIErrorMessage(<span class="keyword">const</span> <span class="keywordtype">char</span> ch);
<a name="l00120"></a>00120
<a name="l00124"></a>00124 <span class="keyword">static</span> <span class="keywordtype">bool</span> EditInchi(std::string& inchi, std::string& spec);
<a name="l00125"></a>00125
<a name="l00127"></a>00127 <span class="comment">// "a6b" (or "a06b") is less than "a15b"</span>
<a name="l00128"></a>00128 <span class="comment">// and "CH4" is less than "C2H6"</span>
<a name="l00129"></a>00129 <span class="comment">// and "CH4" is less than "ClH" (hydrogen chloride)</span>
<a name="l00130"></a><a class="code" href="structOpenBabel_1_1InChIFormat_1_1InchiLess.shtml">00130</a> <span class="keyword">struct </span><a class="code" href="structOpenBabel_1_1InChIFormat_1_1InchiLess.shtml" title="Compare std::strings with embedded numbers so that.">InchiLess</a>
<a name="l00131"></a>00131 : <span class="keyword">public</span> binary_function<const string&, const string&, bool>
<a name="l00132"></a>00132 {
<a name="l00133"></a><a class="code" href="structOpenBabel_1_1InChIFormat_1_1InchiLess.shtml#ac080de4e2075e98c095fc770829157f1">00133</a> <span class="keywordtype">bool</span> operator()(<span class="keyword">const</span> <span class="keywordtype">string</span>& s1, <span class="keyword">const</span> <span class="keywordtype">string</span>& s2)<span class="keyword"> const</span>
<a name="l00134"></a>00134 <span class="keyword"> </span>{
<a name="l00135"></a>00135 <span class="comment">//stop at the first space or the end of the strings</span>
<a name="l00136"></a>00136 string::const_iterator p1=s1.begin(), p2=s2.begin(),
<a name="l00137"></a>00137 p1end=find(s1.begin(), s1.end(), <span class="charliteral">' '</span>), p2end=find(s2.begin(), s2.end(), <span class="charliteral">' '</span>);
<a name="l00138"></a>00138
<a name="l00139"></a>00139 <span class="keywordflow">while</span>( p1<p1end && p2<p2end)
<a name="l00140"></a>00140 {
<a name="l00141"></a>00141 <span class="keywordtype">int</span> n1=-1,n2=-1;
<a name="l00142"></a>00142 <span class="keywordflow">if</span>(isdigit(*p1))
<a name="l00143"></a>00143 {
<a name="l00144"></a>00144 n1 = atoi(&*p1);
<a name="l00145"></a>00145 <span class="comment">//skip over number</span>
<a name="l00146"></a>00146 <span class="keywordflow">while</span>(p1!=s1.end() && isdigit(*p1++)); --p1;
<a name="l00147"></a>00147 }
<a name="l00148"></a>00148 <span class="keywordflow">if</span>(isdigit(*p2))
<a name="l00149"></a>00149 {
<a name="l00150"></a>00150 n2 = atoi(&*p2);
<a name="l00151"></a>00151 <span class="keywordflow">while</span>(p2!=s2.end() && isdigit(*p2++)); --p2;
<a name="l00152"></a>00152 }
<a name="l00153"></a>00153 <span class="keywordflow">if</span>(n1<0 && n2 < 0)
<a name="l00154"></a>00154 {
<a name="l00155"></a>00155 <span class="comment">//neither numbers</span>
<a name="l00156"></a>00156 <span class="keywordflow">if</span>(*p1 != *p2)
<a name="l00157"></a>00157 <span class="keywordflow">return</span> *p1 < *p2;
<a name="l00158"></a>00158 }
<a name="l00159"></a>00159 <span class="keywordflow">else</span> <span class="keywordflow">if</span>(n1>=0 && n2>0)
<a name="l00160"></a>00160 {
<a name="l00161"></a>00161 <span class="comment">//both numbers</span>
<a name="l00162"></a>00162 <span class="keywordflow">if</span>(n1!=n2)
<a name="l00163"></a>00163 <span class="keywordflow">return</span> n1 < n2;
<a name="l00164"></a>00164 }
<a name="l00165"></a>00165 <span class="keywordflow">else</span> <span class="keywordflow">if</span>(n1>0)
<a name="l00166"></a>00166 <span class="keywordflow">return</span> islower(*p2)!=0;
<a name="l00167"></a>00167 <span class="keywordflow">else</span> <span class="keywordflow">if</span>(n2>0)
<a name="l00168"></a>00168 <span class="keywordflow">return</span> !islower(*p1);
<a name="l00169"></a>00169
<a name="l00170"></a>00170 ++p1; ++p2; <span class="comment">// iterate</span>
<a name="l00171"></a>00171 } <span class="comment">// while loop</span>
<a name="l00172"></a>00172 <span class="keywordflow">return</span> <span class="keyword">false</span>; <span class="comment">//identical</span>
<a name="l00173"></a>00173 }
<a name="l00174"></a>00174 };
<a name="l00175"></a>00175
<a name="l00176"></a>00176 <span class="keyword">private</span>:
<a name="l00178"></a>00178 <span class="keyword">static</span> <span class="keywordtype">void</span> RemoveLayer (std::string& inchi, <span class="keyword">const</span> std::string& str, <span class="keywordtype">bool</span> all=<span class="keyword">false</span>);
<a name="l00179"></a>00179
<a name="l00180"></a>00180 <span class="keyword">private</span>:
<a name="l00181"></a>00181 <a class="code" href="classOpenBabel_1_1OBAtom.shtml" title="Atom class.">OBAtom</a>* GetCommonAtom(<a class="code" href="classOpenBabel_1_1OBBond.shtml" title="Bond class.">OBBond</a>* pb1, <a class="code" href="classOpenBabel_1_1OBBond.shtml" title="Bond class.">OBBond</a>* pb2);
<a name="l00182"></a>00182 <span class="keywordtype">char</span>* GetInChIOptions(<a class="code" href="classOpenBabel_1_1OBConversion.shtml" title="Class to convert from one format to another.">OBConversion</a>* pConv, <span class="keywordtype">bool</span> Reading);
<a name="l00183"></a>00183
<a name="l00184"></a>00184 <span class="keyword">typedef</span> set<string, InchiLess> nSet;
<a name="l00185"></a>00185 nSet allInchi;
<a name="l00186"></a>00186 <span class="keywordtype">string</span> firstInchi;
<a name="l00187"></a>00187 <span class="keywordtype">string</span> firstID;
<a name="l00188"></a>00188 };
<a name="l00189"></a>00189
<a name="l00190"></a>00190 <span class="comment">//*****************************************************</span>
<a name="l00191"></a><a class="code" href="classOpenBabel_1_1InChICompareFormat.shtml">00191</a> <span class="keyword">class </span><a class="code" href="classOpenBabel_1_1InChICompareFormat.shtml">InChICompareFormat</a> : <span class="keyword">public</span> <a class="code" href="classOpenBabel_1_1OBMoleculeFormat.shtml" title="An OBFormat convenience subclass for conversion to/from OBMol data.">OBMoleculeFormat</a>
<a name="l00192"></a>00192 {
<a name="l00193"></a>00193 <span class="keyword">public</span>:
<a name="l00194"></a><a class="code" href="classOpenBabel_1_1InChICompareFormat.shtml#a256efa233c5249eedc0945e49256720b">00194</a> <a class="code" href="classOpenBabel_1_1InChICompareFormat.shtml">InChICompareFormat</a>()
<a name="l00195"></a>00195 {
<a name="l00196"></a>00196 OBConversion::RegisterFormat(<span class="stringliteral">"k"</span>,<span class="keyword">this</span>);
<a name="l00197"></a>00197 }
<a name="l00198"></a><a class="code" href="classOpenBabel_1_1InChICompareFormat.shtml#a4a6b8d1611d5d963fc29982cc1ebcbf7">00198</a> <span class="keyword">virtual</span> <span class="keyword">const</span> <span class="keywordtype">char</span>* Description() <span class="comment">//required</span>
<a name="l00199"></a>00199 {
<a name="l00200"></a>00200 <span class="keywordflow">return</span>
<a name="l00201"></a>00201 <span class="stringliteral">"Compare molecules using InChI\n"</span>
<a name="l00202"></a>00202 <span class="stringliteral">"A utility format that allows you to compare molecules using their InChIs\n"</span>
<a name="l00203"></a>00203 <span class="stringliteral">"The first molecule is compared with the rest, e.g.::\n\n"</span>
<a name="l00204"></a>00204
<a name="l00205"></a>00205 <span class="stringliteral">" babel first.smi second.mol third.cml -ok\n\n"</span>
<a name="l00206"></a>00206
<a name="l00207"></a>00207 <span class="stringliteral">"This is the same as using ``-oinchi -xet`` and can take the same options as InChI format\n"</span>
<a name="l00208"></a>00208 <span class="stringliteral">"(see :ref:`InChI_format`).\n"</span>;
<a name="l00209"></a>00209 }
<a name="l00210"></a>00210 <span class="keyword">virtual</span> <span class="keywordtype">bool</span> WriteMolecule(<a class="code" href="classOpenBabel_1_1OBBase.shtml" title="Base Class.">OBBase</a>* pOb, <a class="code" href="classOpenBabel_1_1OBConversion.shtml" title="Class to convert from one format to another.">OBConversion</a>* pConv);
<a name="l00211"></a><a class="code" href="classOpenBabel_1_1InChICompareFormat.shtml#a94a94537cc5ba96b1876db1b612b91a3">00211</a> <span class="keyword">virtual</span> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> <a class="code" href="classOpenBabel_1_1InChICompareFormat.shtml#a94a94537cc5ba96b1876db1b612b91a3" title="Decribes the capabilities of the format (Read only etc.)">Flags</a>() { <span class="keywordflow">return</span> <a class="code" href="format_8h.shtml#a5d766d529e097f852406cf0c434e54e0" title="For OBFormat::Flags()">NOTREADABLE</a>;};
<a name="l00212"></a>00212 };
<a name="l00213"></a>00213
<a name="l00214"></a>00214 }<span class="comment">//namespace OpenBabel</span>
</pre></div></div>
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