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<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
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<div class="textblock"><code>#include &lt;openbabel/babelconfig.h&gt;</code><br/>
<code>#include &lt;<a class="el" href="mol_8h_source.shtml">openbabel/mol.h</a>&gt;</code><br/>
<code>#include &lt;<a class="el" href="rotamer_8h_source.shtml">openbabel/rotamer.h</a>&gt;</code><br/>
<code>#include &lt;<a class="el" href="phmodel_8h_source.shtml">openbabel/phmodel.h</a>&gt;</code><br/>
<code>#include &lt;<a class="el" href="bondtyper_8h_source.shtml">openbabel/bondtyper.h</a>&gt;</code><br/>
<code>#include &lt;<a class="el" href="builder_8h_source.shtml">openbabel/builder.h</a>&gt;</code><br/>
<code>#include &lt;<a class="el" href="matrix3x3_8h_source.shtml">openbabel/math/matrix3x3.h</a>&gt;</code><br/>
<code>#include &lt;<a class="el" href="tetrahedral_8h_source.shtml">openbabel/stereo/tetrahedral.h</a>&gt;</code><br/>
<code>#include &lt;<a class="el" href="cistrans_8h_source.shtml">openbabel/stereo/cistrans.h</a>&gt;</code><br/>
<code>#include &lt;sstream&gt;</code><br/>
<code>#include &lt;set&gt;</code><br/>
</div><table class="memberdecls">
<tr><td colspan="2"><h2><a name="namespaces"></a>
Namespaces</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">namespace &#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml">OpenBabel</a></td></tr>
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Defines</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="mol_8cpp.shtml#ad353d37ce07e791b484c5019e1e2af98">OBAtomIncrement</a>&#160;&#160;&#160;100</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="mol_8cpp.shtml#a1b42f3ef1e524ab033a6ab0798fe308b">OBBondIncrement</a>&#160;&#160;&#160;100</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="mol_8cpp.shtml#ad353d37ce07e791b484c5019e1e2af98">OBAtomIncrement</a>&#160;&#160;&#160;100</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="mol_8cpp.shtml#a1b42f3ef1e524ab033a6ab0798fe308b">OBBondIncrement</a>&#160;&#160;&#160;100</td></tr>
<tr><td colspan="2"><h2><a name="func-members"></a>
Functions</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a74797fbdbf190ac9522db1f2d582581b">SortVVInt</a> (const vector&lt; int &gt; &amp;a, const vector&lt; int &gt; &amp;b)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#ac44ee11ab4413a4b1cb20b5bd24f183f">SortAtomZ</a> (const pair&lt; OBAtom *, double &gt; &amp;a, const pair&lt; OBAtom *, double &gt; &amp;b)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static bool&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#af4da122a7830becd4fa38b8792671cdd">OBComparePairSecond</a> (const pair&lt; OBAtom *, unsigned int &gt; &amp;a, const pair&lt; OBAtom *, unsigned int &gt; &amp;b)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static bool&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a83d991b1e233b11b794e4ab3f87b52cc">OBComparePairFirst</a> (const pair&lt; OBAtom *, unsigned int &gt; &amp;a, const pair&lt; OBAtom *, unsigned int &gt; &amp;b)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static void&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#abe5da6d31a3fcc23a2efd77085c8c2d4">ClassCount</a> (vector&lt; pair&lt; OBAtom *, unsigned int &gt; &gt; &amp;vp, unsigned int &amp;count)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static void&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a8f302cc167630d63e3ca5a4c4d86e41b">CreateNewClassVector</a> (vector&lt; pair&lt; OBAtom *, unsigned int &gt; &gt; &amp;vp1, vector&lt; pair&lt; OBAtom *, unsigned int &gt; &gt; &amp;vp2)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static int&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a8e455dc2d94f2394a21dd76db3af8325">ValenceSum</a> (OBAtom *atom)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static bool&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a8d72e30a8da1c39c9906a27ef62dd5f6">KekulePropagate</a> (OBAtom *atom, vector&lt; int &gt; &amp;visit, vector&lt; int &gt; &amp;ival, int depth)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">int&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#ad87b019400c810f14603c6532435030b">GetCurrentValence</a> (OBAtom *atom)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a5d65e3449d4d6a0a7a35ea4e13039f16">ExpandKekule</a> (OBMol &amp;mol, vector&lt; OBAtom * &gt; &amp;va, vector&lt; OBAtom * &gt;::iterator i, vector&lt; int &gt; &amp;maxv, bool secondpass)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a13eb26f56a8a475622fba5fc01d4d50e">CorrectBadResonanceForm</a> (OBMol &amp;mol)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a7654363e339f0fe07323c9f7e542d4db">WriteTitles</a> (ostream &amp;ofs, OBMol &amp;mol)</td></tr>
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Variables</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool&#160;</td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a0afcf921bfdabceef6c6cf00836ae203">SwabInt</a> = (STPTR[0]!=0)</td></tr>
</table>
<hr/><a name="details" id="details"></a><h2>Detailed Description</h2>
<div class="textblock"><p>Handle molecules. Implementation of OBMol. </p>
</div><hr/><h2>Define Documentation</h2>
<a class="anchor" id="ad353d37ce07e791b484c5019e1e2af98"></a><!-- doxytag: member="mol.cpp::OBAtomIncrement" ref="ad353d37ce07e791b484c5019e1e2af98" args="" -->
<div class="memitem">
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          <td class="memname">#define OBAtomIncrement&#160;&#160;&#160;100</td>
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<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#aa53209ef174b454eb99e269ef59ebbe0">OBMol::AddAtom()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#ad2762de927ca28384c48bf618603aab2">OBMol::NewAtom()</a>.</p>

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<a class="anchor" id="a1b42f3ef1e524ab033a6ab0798fe308b"></a><!-- doxytag: member="mol.cpp::OBBondIncrement" ref="a1b42f3ef1e524ab033a6ab0798fe308b" args="" -->
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          <td class="memname">#define OBBondIncrement&#160;&#160;&#160;100</td>
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</div>
<div class="memdoc">

<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#a62e485fd693d4458ab5c47835afab049">OBMol::AddBond()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a48c326f3815a423f21bba671970ec511">OBMol::NewBond()</a>.</p>

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</div>
<a class="anchor" id="ad353d37ce07e791b484c5019e1e2af98"></a><!-- doxytag: member="mol.cpp::OBAtomIncrement" ref="ad353d37ce07e791b484c5019e1e2af98" args="" -->
<div class="memitem">
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          <td class="memname">#define OBAtomIncrement&#160;&#160;&#160;100</td>
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<a class="anchor" id="a1b42f3ef1e524ab033a6ab0798fe308b"></a><!-- doxytag: member="mol.cpp::OBBondIncrement" ref="a1b42f3ef1e524ab033a6ab0798fe308b" args="" -->
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          <td class="memname">#define OBBondIncrement&#160;&#160;&#160;100</td>
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