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<div class="textblock"><code>#include <openbabel/babelconfig.h></code><br/>
<code>#include <<a class="el" href="mol_8h_source.shtml">openbabel/mol.h</a>></code><br/>
<code>#include <<a class="el" href="mcdlutil_8h_source.shtml">openbabel/mcdlutil.h</a>></code><br/>
<code>#include <<a class="el" href="data_8h_source.shtml">openbabel/data.h</a>></code><br/>
<code>#include <<a class="el" href="obconversion_8h_source.shtml">openbabel/obconversion.h</a>></code><br/>
<code>#include <<a class="el" href="stereo_8h_source.shtml">openbabel/stereo/stereo.h</a>></code><br/>
<code>#include <<a class="el" href="cistrans_8h_source.shtml">openbabel/stereo/cistrans.h</a>></code><br/>
<code>#include <cmath></code><br/>
</div><table class="memberdecls">
<tr><td colspan="2"><h2><a name="namespaces"></a>
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<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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Defines</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#a4bfa89565b1dbd7abbdc5bb80f2177f0">CONNMAX</a>   15</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#a2eb2802292e057fb58bf2b9ae0500b18">NATOMSMAX</a>   255</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#a119065d097ec15b8fcfb939f2b69f10d">NBONDSMAX</a>   255</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#a598a3330b3c21701223ee0ca14316eca">PI</a>   3.141592653589793238462</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#ae0208b3534f6cbbfb946a4dd1151250f">blDenominator</a>   4.0</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#a8f1cd8ea16d288d7622a75073aa53e83">nRotBondsMax</a>   10</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#a7ffe7fc7e736af081960c465f69ef483">NEXACTATOMS</a>   21</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#a48e4435fb9f690b15622b29bc8dedd0c">NALKALYATOMS</a>   5</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#a872205065d27bc64f10fb497c818c8a7">NALKALYEARTHATOMS</a>   5</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#a58a7e37667a2f3a678d1e59b2a2111f9">NTRIVALENTATOMS</a>   31</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#a5508a6cb46c0b6cc2ea64303849fd4a5">NTITANATOMS</a>   3</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#a82fbde161179ca7f0617c5fefd2a071c">NVANADIUMATOMS</a>   3</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#aa67c30859a368ea1defae5565b50f3e0">NCHROMIUMATOMS</a>   3</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#a501e6d1bd9f7873d1bb72f2a71cc15ce">NMANGANESEATOMS</a>   3</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#a36acc5511debbea03e32f1ae03a17b48">NLIKEFEATOMS</a>   2</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#ac786f1cc241f058986478cfb37f50b57">NPLATINUMATOMS</a>   6</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#a451ca54d622a1cc0d32fdc103ff77338">NCOPPERATOMS</a>   3</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#ac8284cff038b3455ed115bcf74bb0122">NZINKATOMS</a>   2</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#ad07d3b873121463218a991d53512e49b">NMETALS</a>   78</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#a02988c313a14255f7b3de2da2829297d">NHALOGENS</a>   5</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#aa2ef2f0ee4eac39c772a2a7c1206a48a">NHETERO</a>   10</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#af66f1fab611680bd48537fb317d9c225">NAROMMAX</a>   9</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#a557a6e4a20d0daa8b65d48d2ef425c78">NLIGHT_METALS</a>   20</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#a655e49a57b3dae59dbe998a069ff04a3">NHEAVY_METALS</a>   58</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#a8b3d4db7c130a342045f2529b4f5d5ef">DEUTERIUM_ATOM</a>   104</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#a9545e8af5de2650eb197450c43f6fceb">METALL_ATOM</a>   111</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#aa27e296081ce3729a60e9730ecc0cc0a">HALOGEN_ATOM</a>   112</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#a30c46dd936dc612116b4e53443b81e60">ANY_ATOM</a>   113</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#aee2b0b6b8f5adcce54aacc558c652e31">HETERO_ATOM</a>   114</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#ad8b24003149e30d3018a77e30cfcb52c">ANY_BOND</a>   8</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#a34c3054ec30f4d569fdd613cb737b858">RUNDEF</a>   -1.2345678E9</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#aa236fb6ac2ea594837ec15b824121ff7">DEFAULTBONDLENGTH</a>   1.44</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#aa063d5a8bb171f7d93a12d6b76170b52">NDATABASE_MOLECULES</a>   147</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">#define </td><td class="memItemRight" valign="bottom"><a class="el" href="mcdlutil_8cpp.shtml#ac4b0fa8174febff48a34ee9992350051">NBONDTYPES</a>   11</td></tr>
<tr><td colspan="2"><h2><a name="typedef-members"></a>
Typedefs</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">typedef struct <br class="typebreak"/>
<a class="el" href="namespaceOpenBabel.shtml#a84aaa93d3e94f64164e85131f205e919">OpenBabel::adjustedlist</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a84aaa93d3e94f64164e85131f205e919">adjustedlist</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">typedef adjustedlist </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a5f08cae8b4d627c8932dbfa639ce9205">neigbourlist</a> [NATOMSMAX]</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 </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#aa57c0c18ebfc17ba6f962725101ab5b3">restoreDoubleBonds</a> (TEditedMolecule &sm, bool putEither)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">string </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#ae4c78efdf4d582451d8d0c323d98f205">intToStr</a> (int k)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">double </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a5eeac49565ab1fdcb863f31f41ec2f5f">xDistPoint</a> (double x1, double y1, double x2, double y2, double x0, double y0)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#acb3b0f424f25beb57a312c1a679f3b0c">overlapped</a> (double x1A, double y1A, double x2A, double y2A, double x1B, double y1B, double x2B, double y2B, double delta)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#ac6d5144b33c27a6dce66dff86c4ebdde">compareAtoms</a> (int a1, int a2, const std::vector< std::vector< int > * > aeqList)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a1c632244490414023578336c8528c613">incrementValues</a> (std::vector< int > &currentValues, const std::vector< int > maxValues)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a2eda090453a9a538b9295e4fd2ba4366">CompareRotor</a> (const pair< int, int > &a, const pair< int, int > &b)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a95f6327fcb8303f8d4fbb309a20e3f2b">deleteIntElement</a> (std::vector< int > *source, int index)</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">static int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a24ad6fc920fa2699d472547ec4d1721a">findAlternateSinglets</a> (const std::vector< int >iA1, const std::vector< int >iA2, const std::vector< int > nH, const std::vector< int > hydrogenValency, std::vector< int > &bondOrder, int nAtoms, int nBonds)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static void </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a78600823bb7358bc592f05fa5039936d">makeAssignment</a> (const std::vector< int > iA1, const std::vector< int > iA2, const std::vector< int > nH, const std::vector< int > hydrogenValency, const std::vector< int > bondAssignment, const std::vector< int > specialFlag, std::vector< int > &bondOrder, int nAtoms, int nBonds, int &nAss)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static bool </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#aaf79bb3ded26c6df1bcb8008c76afac6">analyzeOK</a> (const std::vector< int > iA1, const std::vector< int > iA2, const std::vector< int > nH, const std::vector< int > hydrogenValency, const std::vector< int > maxValency, const std::vector< int > bondOrder, const std::vector< int > atomCheckFlag, int nAtoms, int nBonds, int &nGtMax, int &nNEH, int &nOddEven, bool testExceedHydrogen, bool oddEvenCheck)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static bool </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a6b40d2265cd8cf97dc199e8059d13ff0">incrementAssignment</a> (std::vector< int > &bondAssignment, int nAss)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#aef260e06b0c46b10fe3be453e1362ee5">determineBondsOrder</a> (const std::vector< int > iA1, const std::vector< int > iA2, const std::vector< int > nH, const std::vector< int > maxValency, std::vector< int > &bondOrder, std::vector< int > &hydrogenValency, int nAtoms, int nBonds, bool oddEvenViolate)</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">int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a656a12d74df6452be30fd76d3860bca6">alternate</a> (OBMol *pmol, const std::vector< int > nH, std::vector< int > &bondOrders)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#ab8184977f057db3afea953ff0d97355d">ptInRect</a> (const Rect r, const Point p)</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">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">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#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#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#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">int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#af3acf0818f209ed2426163c90b6d1440">compareStringsNumbers</a> (string s1, string s2)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::string </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a0c4710d7911172f59b1f9caf9192d2d6">getAtomSymbol</a> (TSimpleMolecule &sm, int atAtom, int atEx, int priority, string ndData)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::string </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a49950c5bac5703c9a3c7efea3d4a41f4">getAtomSymbol</a> (TSimpleMolecule &sm, int atAtom)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#aa5a5e94e5040b9aa439f4f658f0741d4">indexOf</a> (const string instring, const string substring, int fromPos=0)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::string </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#ac2c0520f21b12e9bfae93e4e425e26c9">removeZeroeth</a> (std::string instring)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a79d8fe626950346aaaeabec7cfdce123">analizeParity</a> (string data)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#ac6b2a0b35248f073b86a96fbef99f461">analizeParityBond</a> (string data)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::string </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a53b6e688d17496385f69834ed1014dc8">changeParity</a> (std::string data)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::string </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#af2ed9f300b95cff9ffc0fbc34cacc578">changeParityBond</a> (std::string data)</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">int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a1da27ac0556550ed29812976e41e97b9">sproduct</a> (TSimpleMolecule &sm, int br, int i1, int i2)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#aee1209411864c8c11729145e25e4bd2c">bondEquivalent</a> (int bn1, int bn2, const std::vector< int > eqList, TSimpleMolecule &sm)</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">std::string </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#ae55766527e16c454a28332c2b9f51bab">addZeroeth</a> (std::string instring, std::string stringAdd)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a8499ac47df50a86298d88a5079a544f6">setUpDownBonds</a> (int atomNo, int parity, TSimpleMolecule &sm, std::vector< int > &iA1, std::vector< int > &iA2, std::vector< int > &stereoBonds)</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">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">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">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">const int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a007ca25767fb63a9b52010d40c8888df">hVal</a> [NELEMMCDL]</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a6eb8f9135e86a8fd55d2293c4fe7b811">maxVal</a> [NELEMMCDL]</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a0d7409371f9cf6d7f50a3fda440d871a">chargeVal</a> [NELEMMCDL]</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const string </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a010272f11ab71479f636c0327b5843a8">aSymb</a> [NELEMMCDL]</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a1b7de377338f7ac7700315efbba80ae2">exactAtom</a> [NEXACTATOMS] = {6,14,5,50,82,8,16,34,52,7,15,33,51,9,17,35,53,32,13,26,80}</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a6e4dd9241c1923f5a16e445d29e040e2">alkaly</a> [NALKALYATOMS] = {3,11,19,37,55}</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a67d14372d5486c87fba4d1347e98677c">alkalyEarth</a> [NALKALYEARTHATOMS] = {4,12,20,38,56}</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a37351982a79ec5e7505f20f8d706dd0f">trivalent</a> [NTRIVALENTATOMS] = {21,31,39,49,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,81,89,90,91,92,93,94,95,96,97,98,99}</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a2c1f49db7daefd6995a8bd194e3ac0ef">titan</a> [NTITANATOMS] = {22,40,72}</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#ac5ecc60b7d1b91afa310c0c6379b909c">vanadium</a> [NVANADIUMATOMS] = {23,41,73}</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a18359deca081005601d5e234fee87a5f">cromium</a> [NCHROMIUMATOMS] = {24,42,74}</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a6b27e665d816bd4edca018692a03ee1e">manganeze</a> [NMANGANESEATOMS] = {25,43,75}</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a1e38b8674bb78cdd93818c4f569d3317">likeFe</a> [NLIKEFEATOMS] = {27,28}</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#ab280567064a5940906303e0f95b673d3">platinum</a> [NPLATINUMATOMS] = {44,45,46,76,77,78}</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#af395a23311a093c6c9ba174c91bb00fe">copper</a> [NCOPPERATOMS] = {29,47,79}</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a790d50110edd641cf164ef702acd67c2">zink</a> [NZINKATOMS] = {30,48}</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a32e0599f9cf6f751a89279c86f703e47">possibleAromatic</a> [NAROMMAX] = {7,8,15,16,33,34,51,52,HETERO_ATOM}</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a174dbce034c042d7961ad4b02dd4f344">metals</a> [NMETALS]</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#aa6724f0a1ae8f22fa59505cb00498565">lightMetals</a> [NLIGHT_METALS]</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a1dddb327de910ca9d524dc76a68090a3">heavyMetals</a> [NHEAVY_METALS]</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#acb826f58b78c49d8732fb29a0b325f9e">halogens</a> [NHALOGENS] = {9,17,35,53,85}</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#aec7f886140fb13e79a6823f3bf78b5cf">hetero</a> [NHETERO] = {7,8,14,15,16,33,34,51,52,84}</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const string </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#ac1e24d8c0684f30e0835a9ca5cf6d1b9">strData</a> [NDATABASE_MOLECULES]</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const int </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#af4e78cb542837e6c77dcd5da5765833f">bondValence</a> [NBONDTYPES] = {1,2,3,1,1,0,0,0,1,1,1}</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const string </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a8fc4e404ce6dc298048b5bdf5deb3124">fsastart</a> = "{SA:"</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const string </td><td class="memItemRight" valign="bottom"><a class="el" href="namespaceOpenBabel.shtml#a5d29a62c474c707d84973a8ecb1f62a3">fsbstart</a> = "{SB:"</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>
<p>utilities for mcdl format, might be useful for another</p>
</div><hr/><h2>Define Documentation</h2>
<a class="anchor" id="a4bfa89565b1dbd7abbdc5bb80f2177f0"></a><!-- doxytag: member="mcdlutil.cpp::CONNMAX" ref="a4bfa89565b1dbd7abbdc5bb80f2177f0" args="" -->
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<td class="memname">#define CONNMAX   15</td>
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<td class="memname">#define NATOMSMAX   255</td>
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<a class="anchor" id="a119065d097ec15b8fcfb939f2b69f10d"></a><!-- doxytag: member="mcdlutil.cpp::NBONDSMAX" ref="a119065d097ec15b8fcfb939f2b69f10d" args="" -->
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<td class="memname">#define NBONDSMAX   255</td>
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<td class="memname">#define PI   3.141592653589793238462</td>
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<a class="anchor" id="ae0208b3534f6cbbfb946a4dd1151250f"></a><!-- doxytag: member="mcdlutil.cpp::blDenominator" ref="ae0208b3534f6cbbfb946a4dd1151250f" args="" -->
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<td class="memname">#define blDenominator   4.0</td>
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<a class="anchor" id="a8f1cd8ea16d288d7622a75073aa53e83"></a><!-- doxytag: member="mcdlutil.cpp::nRotBondsMax" ref="a8f1cd8ea16d288d7622a75073aa53e83" args="" -->
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<td class="memname">#define nRotBondsMax   10</td>
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<a class="anchor" id="a7ffe7fc7e736af081960c465f69ef483"></a><!-- doxytag: member="mcdlutil.cpp::NEXACTATOMS" ref="a7ffe7fc7e736af081960c465f69ef483" args="" -->
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<td class="memname">#define NEXACTATOMS   21</td>
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<a class="anchor" id="a48e4435fb9f690b15622b29bc8dedd0c"></a><!-- doxytag: member="mcdlutil.cpp::NALKALYATOMS" ref="a48e4435fb9f690b15622b29bc8dedd0c" args="" -->
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<td class="memname">#define NALKALYATOMS   5</td>
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<a class="anchor" id="a872205065d27bc64f10fb497c818c8a7"></a><!-- doxytag: member="mcdlutil.cpp::NALKALYEARTHATOMS" ref="a872205065d27bc64f10fb497c818c8a7" args="" -->
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<td class="memname">#define NALKALYEARTHATOMS   5</td>
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<a class="anchor" id="a58a7e37667a2f3a678d1e59b2a2111f9"></a><!-- doxytag: member="mcdlutil.cpp::NTRIVALENTATOMS" ref="a58a7e37667a2f3a678d1e59b2a2111f9" args="" -->
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<td class="memname">#define NTRIVALENTATOMS   31</td>
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<a class="anchor" id="a5508a6cb46c0b6cc2ea64303849fd4a5"></a><!-- doxytag: member="mcdlutil.cpp::NTITANATOMS" ref="a5508a6cb46c0b6cc2ea64303849fd4a5" args="" -->
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<td class="memname">#define NTITANATOMS   3</td>
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<a class="anchor" id="a82fbde161179ca7f0617c5fefd2a071c"></a><!-- doxytag: member="mcdlutil.cpp::NVANADIUMATOMS" ref="a82fbde161179ca7f0617c5fefd2a071c" args="" -->
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<td class="memname">#define NVANADIUMATOMS   3</td>
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<a class="anchor" id="aa67c30859a368ea1defae5565b50f3e0"></a><!-- doxytag: member="mcdlutil.cpp::NCHROMIUMATOMS" ref="aa67c30859a368ea1defae5565b50f3e0" args="" -->
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<td class="memname">#define NCHROMIUMATOMS   3</td>
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<a class="anchor" id="a501e6d1bd9f7873d1bb72f2a71cc15ce"></a><!-- doxytag: member="mcdlutil.cpp::NMANGANESEATOMS" ref="a501e6d1bd9f7873d1bb72f2a71cc15ce" args="" -->
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<td class="memname">#define NMANGANESEATOMS   3</td>
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<a class="anchor" id="a36acc5511debbea03e32f1ae03a17b48"></a><!-- doxytag: member="mcdlutil.cpp::NLIKEFEATOMS" ref="a36acc5511debbea03e32f1ae03a17b48" args="" -->
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<td class="memname">#define NLIKEFEATOMS   2</td>
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<a class="anchor" id="ac786f1cc241f058986478cfb37f50b57"></a><!-- doxytag: member="mcdlutil.cpp::NPLATINUMATOMS" ref="ac786f1cc241f058986478cfb37f50b57" args="" -->
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<td class="memname">#define NPLATINUMATOMS   6</td>
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<a class="anchor" id="a451ca54d622a1cc0d32fdc103ff77338"></a><!-- doxytag: member="mcdlutil.cpp::NCOPPERATOMS" ref="a451ca54d622a1cc0d32fdc103ff77338" args="" -->
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<td class="memname">#define NCOPPERATOMS   3</td>
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<a class="anchor" id="ac8284cff038b3455ed115bcf74bb0122"></a><!-- doxytag: member="mcdlutil.cpp::NZINKATOMS" ref="ac8284cff038b3455ed115bcf74bb0122" args="" -->
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<td class="memname">#define NZINKATOMS   2</td>
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<a class="anchor" id="ad07d3b873121463218a991d53512e49b"></a><!-- doxytag: member="mcdlutil.cpp::NMETALS" ref="ad07d3b873121463218a991d53512e49b" args="" -->
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<td class="memname">#define NMETALS   78</td>
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<a class="anchor" id="a02988c313a14255f7b3de2da2829297d"></a><!-- doxytag: member="mcdlutil.cpp::NHALOGENS" ref="a02988c313a14255f7b3de2da2829297d" args="" -->
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<td class="memname">#define NHALOGENS   5</td>
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<a class="anchor" id="aa2ef2f0ee4eac39c772a2a7c1206a48a"></a><!-- doxytag: member="mcdlutil.cpp::NHETERO" ref="aa2ef2f0ee4eac39c772a2a7c1206a48a" args="" -->
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<td class="memname">#define NHETERO   10</td>
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<a class="anchor" id="af66f1fab611680bd48537fb317d9c225"></a><!-- doxytag: member="mcdlutil.cpp::NAROMMAX" ref="af66f1fab611680bd48537fb317d9c225" args="" -->
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<td class="memname">#define NAROMMAX   9</td>
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<a class="anchor" id="a557a6e4a20d0daa8b65d48d2ef425c78"></a><!-- doxytag: member="mcdlutil.cpp::NLIGHT_METALS" ref="a557a6e4a20d0daa8b65d48d2ef425c78" args="" -->
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<td class="memname">#define NLIGHT_METALS   20</td>
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<a class="anchor" id="a655e49a57b3dae59dbe998a069ff04a3"></a><!-- doxytag: member="mcdlutil.cpp::NHEAVY_METALS" ref="a655e49a57b3dae59dbe998a069ff04a3" args="" -->
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<td class="memname">#define NHEAVY_METALS   58</td>
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<a class="anchor" id="a8b3d4db7c130a342045f2529b4f5d5ef"></a><!-- doxytag: member="mcdlutil.cpp::DEUTERIUM_ATOM" ref="a8b3d4db7c130a342045f2529b4f5d5ef" args="" -->
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<td class="memname">#define DEUTERIUM_ATOM   104</td>
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<a class="anchor" id="a9545e8af5de2650eb197450c43f6fceb"></a><!-- doxytag: member="mcdlutil.cpp::METALL_ATOM" ref="a9545e8af5de2650eb197450c43f6fceb" args="" -->
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<td class="memname">#define METALL_ATOM   111</td>
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<a class="anchor" id="aa27e296081ce3729a60e9730ecc0cc0a"></a><!-- doxytag: member="mcdlutil.cpp::HALOGEN_ATOM" ref="aa27e296081ce3729a60e9730ecc0cc0a" args="" -->
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<td class="memname">#define HALOGEN_ATOM   112</td>
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<a class="anchor" id="a30c46dd936dc612116b4e53443b81e60"></a><!-- doxytag: member="mcdlutil.cpp::ANY_ATOM" ref="a30c46dd936dc612116b4e53443b81e60" args="" -->
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<td class="memname">#define ANY_ATOM   113</td>
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<a class="anchor" id="aee2b0b6b8f5adcce54aacc558c652e31"></a><!-- doxytag: member="mcdlutil.cpp::HETERO_ATOM" ref="aee2b0b6b8f5adcce54aacc558c652e31" args="" -->
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<td class="memname">#define HETERO_ATOM   114</td>
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<a class="anchor" id="ad8b24003149e30d3018a77e30cfcb52c"></a><!-- doxytag: member="mcdlutil.cpp::ANY_BOND" ref="ad8b24003149e30d3018a77e30cfcb52c" args="" -->
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<td class="memname">#define ANY_BOND   8</td>
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<a class="anchor" id="a34c3054ec30f4d569fdd613cb737b858"></a><!-- doxytag: member="mcdlutil.cpp::RUNDEF" ref="a34c3054ec30f4d569fdd613cb737b858" args="" -->
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<td class="memname">#define RUNDEF   -1.2345678E9</td>
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<a class="anchor" id="aa236fb6ac2ea594837ec15b824121ff7"></a><!-- doxytag: member="mcdlutil.cpp::DEFAULTBONDLENGTH" ref="aa236fb6ac2ea594837ec15b824121ff7" args="" -->
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<td class="memname">#define DEFAULTBONDLENGTH   1.44</td>
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<a class="anchor" id="aa063d5a8bb171f7d93a12d6b76170b52"></a><!-- doxytag: member="mcdlutil.cpp::NDATABASE_MOLECULES" ref="aa063d5a8bb171f7d93a12d6b76170b52" args="" -->
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<td class="memname">#define NDATABASE_MOLECULES   147</td>
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<a class="anchor" id="ac4b0fa8174febff48a34ee9992350051"></a><!-- doxytag: member="mcdlutil.cpp::NBONDTYPES" ref="ac4b0fa8174febff48a34ee9992350051" args="" -->
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<td class="memname">#define NBONDTYPES   11</td>
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