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Namespaces</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">namespace  </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml">OpenBabel</a></td></tr>
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<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8h.shtml#a02160f654223d43c521ab445b7eb7b2a">NELEMMCDL</a>   121</td></tr>
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Functions</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a47053116206f7c8cf7b278aec7e35cb1">hydrogenValency</a> (int na)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#aa51b217d32346d4f341a227be63de160">maxValency</a> (int na)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a54363eb76ba264ec754bece9848198c8">alternate</a> (OBMol *pmol, const int nH[], int bondOrders[])</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a207029ffc607d34863546dddbe014d6b">alternate</a> (const std::vector< int > aPosition, const std::vector< int > aCharge, const std::vector< int > aRad, const std::vector< int > nHydr, const std::vector< int > iA1, const std::vector< int > iA2, std::vector< int > &bondOrders, int nAtoms, int nBonds)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#aec2830d51995ac9802efa4aad43121ca">generateDiagram</a> (OBMol *pmol)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a827934a434ef208e2644aecb679ec930">generateDiagram</a> (const std::vector< int > iA1, const std::vector< int > iA2, std::vector< double > &rx, std::vector< double > &ry, int nAtoms, int nBonds)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a742566d425db558fa968c725f8a708cc">generateDiagram</a> (OBMol *pmol, std::ostream &ofs)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a60aab5dcc934001076e5079960cb9be4">fragmentSearch</a> (OBMol *query, OBMol *structure)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#aa0561905f67fffeb3fae74b786fab642">fragmentSearch</a> (const std::vector< int > aPositionQuery, const std::vector< int > iA1Query, const std::vector< int > iA2Query, const std::vector< int > bondTypesQuery, const std::vector< int > aPositionStructure, const std::vector< int > iA1Structure, const std::vector< int > iA2Structure, const std::vector< int > bondTypesStructure, int nAtomsQuery, int nBondsQuery, int nAtomsStructure, int nBondsStructure)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a16e9982dc3b96f14397fe55ede7b8f1f">equivalenceList</a> (OBMol *pmol, std::vector< int > &eqList)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a6e78d25ada5c11fba4e216e1d782e5b7">equivalenceList</a> (const std::vector< int > aPosition, const std::vector< int > aCharge, const std::vector< int > aRad, const std::vector< int > iA1, const std::vector< int > iA2, const std::vector< int > bondTypes, std::vector< int > &eqList, int nAtoms, int nBonds)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#adaa889d3747ea9e2ba1a83207556dce3">addFragment</a> (OBMol *molecule, OBMol *fragment, int molAN, int fragAN, int molBN, int fragBN, bool isAddition)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#abce282c45ee77ea965aaacd47b4e8d72">createStereoLists</a> (OBMol *pmol, std::vector< int > &bondStereoList, std::vector< int > &atomStereoList, std::vector< int > &eqList)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::string </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a29e765f8943f7aa7b50aca9380196e96">getAtomMCDL</a> (OBMol *pmol, int ntatoms, const std::vector< int > ix, const std::vector< int > aNumber, const std::vector< int > atomStereoList, const std::vector< int > eqList)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::string </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#acd680ed8783717254f074205cd6b24a4">getBondMCDL</a> (OBMol *pmol, int nbStore, int ntatoms, const std::vector< int > ix, const std::vector< int > aNumber, int bonds[MAXBONDS][4], const std::vector< int > bondStereoList, const std::vector< int > eqList)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a3c50491b940d1a3d368bf7eba3bebfa1">implementAtomStereo</a> (std::vector< int > &iA1, std::vector< int > &iA2, std::vector< int > &stereoBonds, const std::vector< double >rx, const std::vector< double > ry, int acount, int bcount, std::string astereo)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a417a2925a2ec60c86ff3edc04ce4142c">implementBondStereo</a> (const std::vector< int > iA1, const std::vector< int > iA2, std::vector< double > &rx, std::vector< double > &ry, int acount, int bcount, std::string bstereo)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a23997cd29f45df86f90e4f7de02baccd">groupRedraw</a> (OBMol *pmol, int bondN, int atomN, bool atomNInGroup)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a82011594cefb0a924a4cc938800de614">canonizeMCDL</a> (const std::string atomBlock, std::vector< std::string > &structureList)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a6a41a690c691e47bc63facef0e2e449d">parseFormula</a> (const std::string formulaString, std::vector< int > &enumber, int &valency)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#aaa14c59df78025ce6e8dfd3f27feb106">prepareTest</a> (OBMol *pmol, std::ostream &ofs)</td></tr>
<tr><td colspan="2"><h2><a name="var-members"></a>
Variables</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static const int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a82ccfbdf4943a4e74a708edafcced9f6">MAXBONDS</a> = 300</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static const int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a22febe826ea2f93f69725fbef532c921">MAXFRAGS</a> = 200</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static const int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#ab91841d785674a38b34fcf2fd9685142">MAXCHARS</a> = 1000</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static const int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#ad087045047b2155479ef662be1be3abc">MAX_DEPTH</a> = 10</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static const int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#ad1eec14ce20cfaf366e19721f1f27090">NELEMMAX</a> = 120</td></tr>
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<hr/><a name="details" id="details"></a><h2>Detailed Description</h2>
<div class="textblock"><p>2D molecule coordinate generation. </p>
</div><hr/><h2>Define Documentation</h2>
<a class="anchor" id="a02160f654223d43c521ab445b7eb7b2a"></a><!-- doxytag: member="mcdlutil.h::NELEMMCDL" ref="a02160f654223d43c521ab445b7eb7b2a" args="" -->
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<td class="memname">#define NELEMMCDL   121</td>
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<p>Referenced by <a class="el" href="namespaceOpenBabel.shtml#a47053116206f7c8cf7b278aec7e35cb1">OpenBabel::hydrogenValency()</a>, <a class="el" href="namespaceOpenBabel.shtml#aa51b217d32346d4f341a227be63de160">OpenBabel::maxValency()</a>, and <a class="el" href="namespaceOpenBabel.shtml#a6a41a690c691e47bc63facef0e2e449d">OpenBabel::parseFormula()</a>.</p>
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