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<li class="navelem"><a class="el" href="namespaceOpenBabel.shtml">OpenBabel</a> </li>
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<a href="#pub-types">Public Types</a> |
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<!-- doxytag: class="OpenBabel::OBBond" --><!-- doxytag: inherits="OpenBabel::OBBase" -->
<p><code>#include <<a class="el" href="bond_8h_source.shtml">openbabel/bond.h</a>></code></p>
<div class="dynheader">
Inheritance diagram for OBBond:</div>
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<div class="center"><img src="classOpenBabel_1_1OBBond__inherit__graph.png" border="0" usemap="#OBBond_inherit__map" alt="Inheritance graph"/></div>
<map name="OBBond_inherit__map" id="OBBond_inherit__map">
<area shape="rect" id="node2" href="classOpenBabel_1_1OBBase.shtml" title="Base Class." alt="" coords="5,5,83,35"/></map>
<center><span class="legend">[<a href="graph_legend.shtml">legend</a>]</span></center></div>
<p><a href="classOpenBabel_1_1OBBond-members.shtml">List of all members.</a></p>
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<tr><td colspan="2"><h2><a name="pub-types"></a>
Public Types</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">enum  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a3f3de3e0d751949b8d0b60ffb302944a">Flag</a> { <a class="el" href="classOpenBabel_1_1OBBond.shtml#a3f3de3e0d751949b8d0b60ffb302944aa64c607937ff8cf2e2d5c22b8b4052b4c">Aromatic</a> = (1<<1),
<a class="el" href="classOpenBabel_1_1OBBond.shtml#a3f3de3e0d751949b8d0b60ffb302944aa881827681e680c135749c84331670a50">Ring</a> = (1<<4),
<a class="el" href="classOpenBabel_1_1OBBond.shtml#a3f3de3e0d751949b8d0b60ffb302944aa588f9590824232581845c4db8cbda773">Closure</a> = (1<<10)
}</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">enum  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#afbdb429fe4a7d37960636a555de77326">StereoFlag</a> { <a class="el" href="classOpenBabel_1_1OBBond.shtml#afbdb429fe4a7d37960636a555de77326a721d5e522bcc0b0defce43b967d34091">Wedge</a> = (1<<2),
<a class="el" href="classOpenBabel_1_1OBBond.shtml#afbdb429fe4a7d37960636a555de77326ae44c0278588a18b472943c7f72857c03">Hash</a> = (1<<3),
<a class="el" href="classOpenBabel_1_1OBBond.shtml#afbdb429fe4a7d37960636a555de77326a96d5e3fcebcf162bf697dcf08f6e2063">WedgeOrHash</a> = (1<<11),
<a class="el" href="classOpenBabel_1_1OBBond.shtml#afbdb429fe4a7d37960636a555de77326a1a4533d507bb26970b15bb7ba5ce6b3d">CisOrTrans</a> = (1<<12)
}</td></tr>
<tr><td colspan="2"><h2><a name="pub-methods"></a>
Public Member Functions</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top"> </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a61559abfacb167bad8bb124d1f899b87">OBBond</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#af3978005314074b4383b10d497b55003">~OBBond</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBase.shtml#ad12fd937da5f4b0c4562888252fe214b">Clear</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual <a class="el" href="classOpenBabel_1_1OBBase.shtml">OBBase</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBase.shtml#abdc8ffeb0749b563e1108a9ceaa0b394">DoTransformations</a> (const std::map< std::string, std::string > *, <a class="el" href="classOpenBabel_1_1OBConversion.shtml">OBConversion</a> *)</td></tr>
<tr><td class="memTemplParams" colspan="2">template<class T > </td></tr>
<tr><td class="memTemplItemLeft" align="right" valign="top">T * </td><td class="memTemplItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBase.shtml#ab2f0cea1c162bbe8dd603528a3da5c87">CastAndClear</a> (bool clear=true)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual const char * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBase.shtml#a6726eb1601555e8e7d712c43416e6af7">GetTitle</a> (bool replaceNewlines=true) const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBase.shtml#a366c8a142b8c16554597e82320dfd0e0">SetTitle</a> (const char *)</td></tr>
<tr><td colspan="2"><div class="groupHeader">Bond modification methods</div></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#ab994a975e39f5c62288f4f972b6f90c9">SetIdx</a> (int idx)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a383094c5a19383cf09f3dfb4c1de1da2">SetId</a> (unsigned long id)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a3b00183cecf8df500db30888b4f83e70">SetBO</a> (int order)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#afb89a19ab65bff6626af0eccfb83af07">SetBondOrder</a> (int order)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a3c443bcf96eac155aa058b69cc59aa4e">SetBegin</a> (<a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> *begin)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a9bcf1c90715c368ce2896acae75235c4">SetEnd</a> (<a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> *end)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a962b3010305cfb80ba816a0e54097dee">SetParent</a> (<a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a> *ptr)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#ac7d5e7adb0a537d92a628c811148dc21">SetLength</a> (<a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> *fixed, double length)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a62b38719673238813acc911788969922">SetLength</a> (double length)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a89e52e2c0a57a3f936e8713406cc45e9">Set</a> (int index, <a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> *begin, <a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> *end, int order, int flags)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#acb95632fbaba13a5aa138725a20f2c0b">SetKSingle</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a2372682111abb0a7d49ba2f6caa7f51f">SetKDouble</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a068e086977f8e15b07d3c3d32f622ead">SetKTriple</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a3d29498c15007d9b6729e26784f23a5b">SetAromatic</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#aac63169d5f12da96ad067cc8194c8cdb">SetWedge</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a25f82438018e969b4feda4a25042c608">SetHash</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#abc50b699bc2efd24c5a65295b82f0ad0">SetWedgeOrHash</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a1b06560e0e01a806b92c2386220d0b57">SetUp</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a7690859a81831984dbc0fa73313d44b3">SetDown</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#aacde511d3c9a744b44c88958bb86eb68">SetInRing</a> (bool set=true)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#ab499793fc98aadbaa192756b8327016d">SetClosure</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a934251078b7907fd8cd8573c40fdea58">UnsetHash</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a8425a34105ee2f2e152da12ebca9960e">UnsetWedge</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a88d9f308b5a9d49e98da1c6bd195358f">UnsetUp</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a561d657e1cc83679879b2b8f662b9205">UnsetDown</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a2fcf3bf429f36281a43c879e40e75f34">UnsetAromatic</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a512e7b122631a29f1ef8c679704632cd">UnsetKekule</a> ()</td></tr>
<tr><td colspan="2"><div class="groupHeader">Bond data request methods</div></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">unsigned int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a80892a7fdfc7180a85160279c1186952">GetIdx</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">unsigned long </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a1e4a97cdb0dce128f98c6c08ec7c85e4">GetId</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">unsigned int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#ad4d2cadd80651fe9e8bc35c492aa5667">GetBO</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">unsigned int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a753514f0d4afe52f08f3ace5cfc727bb">GetBondOrder</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">unsigned int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#aa793cd236a5be4bd934b9a43b28129f7">GetFlags</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">unsigned int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a831ee182c3fb21b73a712f4d5c19bf92">GetBeginAtomIdx</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">unsigned int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a35e027ae790e6e8d7d5c2c21cb4925da">GetEndAtomIdx</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#afdda9b904cabc9ce0335a665988ab143">GetBeginAtom</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const <a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#ada14874eb793cf1ab7dee5b50cab9422">GetBeginAtom</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#aee593e9cc14031b07e3dc63a003c345f">GetEndAtom</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const <a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a996c3317c41ba042ad7293f6db16906c">GetEndAtom</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a30735471b108fe43965fd2d0a9fe86a0">GetNbrAtom</a> (<a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> *ptr)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#ad8480b61159bc6cb861b17341dc2b29a">GetParent</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">double </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a5a63a8b7f30958105ce72602da6715e9">GetEquibLength</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">double </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#aae1577c27936bc32d489469f228cc2a0">GetLength</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">unsigned int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#ae3aba2dee7140a159fb534747bb2dc7a">GetNbrAtomIdx</a> (<a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> *ptr)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="classOpenBabel_1_1OBRing.shtml">OBRing</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#ac567d206e2ca785c9a6d9d46ee00bb45">FindSmallestRing</a> () const </td></tr>
<tr><td colspan="2"><div class="groupHeader">property request methods</div></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a4ef863ca7ed29e266960966a66dc8fb8">IsAromatic</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#aa17842bd610dc8b2ede2fe324738fe5b">IsInRing</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a0919315f7a2fd68937c561186be76e44">IsRotor</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a86eb2acbb9c5811e645df18b8b0bacf7">IsAmide</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a8d59ca837068a807d393dab30cf72775">IsPrimaryAmide</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a38f8ea65888a454fa07b77cdd4aa41ca">IsSecondaryAmide</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a771d7a8c76475f1e72a75e8330fac6d5">IsTertiaryAmide</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a783023d0c499c732c067d566c90b67ae">IsEster</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a0b3a46209d5f71fd8b5717a81dce7dd1">IsCarbonyl</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#aa7c514e18d5bbe2873dc223a02df526e">IsSingle</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a66926118e966d8cdb17a6ae23f2e89f4">IsDouble</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#ae763d876fdca6bb00dd7d97574c9c1d0">IsTriple</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a3dcf63c2cdd597361fe1f140501fb4e7">IsKSingle</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a1293d36d6ef65f89892ed57092aeb157">IsKDouble</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#ad2ccb49198384c9d22b47ac7d0c4de90">IsKTriple</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#ab91f9d866c216bcb3ffc5aa0774b5177">IsClosure</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a1733c541422f1bec76b19733d5f6f046">IsUp</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a4ff4d4e51ec0a91f7b8174265de188e7">IsDown</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a70910881ff95404e96c9b40d33e0db76">IsWedge</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#ab5e8e371f621ba037c843f6da7fe6bdb">IsHash</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#ad5c6dd89356b7fdfffc9c72020fec0a4">IsWedgeOrHash</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a892ffd8f4ddd7adbe285b6bf7133aa7a">IsCisOrTrans</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#aed0dfa6939f68b337f13fbcf4e0f3da7">IsDoubleBondGeometry</a> ()</td></tr>
<tr><td colspan="2"><div class="groupHeader">Generic data handling methods (via OBGenericData)</div></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBase.shtml#a86dd58fc1da5652d70e823fa77cc1637">HasData</a> (const std::string &)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBase.shtml#a01b429ffcaf47cf265acd439ed2faca0">HasData</a> (const char *)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBase.shtml#a6cb103f12f49d86132ece200000da830">HasData</a> (const unsigned int type)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBase.shtml#a797e5b4d20b6233062d2fdba78a08e06">DeleteData</a> (unsigned int type)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBase.shtml#ab586df65e3f115b69510820b34098ce9">DeleteData</a> (<a class="el" href="classOpenBabel_1_1OBGenericData.shtml">OBGenericData</a> *)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBase.shtml#aaf61a3ecb8f2926aaf117299388d43c2">DeleteData</a> (std::vector< <a class="el" href="classOpenBabel_1_1OBGenericData.shtml">OBGenericData</a> * > &)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBase.shtml#aa068a2a7b64d2ee73aedb8c6e3cf0c4c">DeleteData</a> (const std::string &s)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBase.shtml#adb6b0ec89bfea783825b3b466e4dbc00">SetData</a> (<a class="el" href="classOpenBabel_1_1OBGenericData.shtml">OBGenericData</a> *d)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBase.shtml#aa6f692332837387535e337413d0100de">CloneData</a> (<a class="el" href="classOpenBabel_1_1OBGenericData.shtml">OBGenericData</a> *d)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">size_t </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBase.shtml#a69c3286ed127949ba747afcc5b9a514a">DataSize</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="classOpenBabel_1_1OBGenericData.shtml">OBGenericData</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBase.shtml#aee672d91b694547fb072fdaa8e03cfe9">GetData</a> (const unsigned int type)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="classOpenBabel_1_1OBGenericData.shtml">OBGenericData</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBase.shtml#a22f0eade8b5924eec28ad50f0ce2031f">GetData</a> (const std::string &)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="classOpenBabel_1_1OBGenericData.shtml">OBGenericData</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBase.shtml#a483b277678a8ca48998742c80985fd0b">GetData</a> (const char *)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::vector< <a class="el" href="classOpenBabel_1_1OBGenericData.shtml">OBGenericData</a> * > & </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBase.shtml#a90a551ff0a0ed3fa58745dff0ecacdaa">GetData</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::vector< <a class="el" href="classOpenBabel_1_1OBGenericData.shtml">OBGenericData</a> * > </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBase.shtml#aa959146c3f7b458009dc04f61b5a2e7f">GetData</a> (<a class="el" href="namespaceOpenBabel.shtml#a87d90c5296e904e126b8520e1daacc14">DataOrigin</a> source)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::vector< <a class="el" href="classOpenBabel_1_1OBGenericData.shtml">OBGenericData</a> * > </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBase.shtml#afb56decc1b824c9fad980fc22e1d778c">GetAllData</a> (const unsigned int type)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="namespaceOpenBabel.shtml#ad5ca88aa35c43da1b791c7703ec8978d">OBDataIterator</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBase.shtml#a15b47c65393d46fde62d1f0a19bcf9fa">BeginData</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="namespaceOpenBabel.shtml#ad5ca88aa35c43da1b791c7703ec8978d">OBDataIterator</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBase.shtml#a117c836710dd3aaa8748509262a5c280">EndData</a> ()</td></tr>
<tr><td colspan="2"><h2><a name="pub-static-methods"></a>
Static Public Member Functions</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">static const char * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBase.shtml#a6bb6ed5c064e3957d8dd03aba51e61f7">ClassDescription</a> ()</td></tr>
<tr><td colspan="2"><h2><a name="pub-attribs"></a>
Public Attributes</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a6368d7673f23186649b2969ade3661d7">Visit</a></td></tr>
<tr><td colspan="2"><h2><a name="pro-methods"></a>
Protected Member Functions</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a152d1276438a7bf4a6ac76d6305c84b2">HasFlag</a> (int flag) const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#adcdab8f96dc4fdc2940749e527087245">SetFlag</a> (int flag)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a401b99defa8a57195dc40a2604cee115">UnsetFlag</a> (int flag)</td></tr>
<tr><td colspan="2"><h2><a name="pro-attribs"></a>
Protected Attributes</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">unsigned int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a1219a011a5e0ec59c67a5a873d81986c">_idx</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#aa15238ffbdb1330727678c9d6553d6ba">_parent</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a3a61f73b711933e11ee793bf8fc550e0">_bgn</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#aa094fa86d6e276e37457b5f662d386e0">_end</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">char </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#a3db9d8d4a032ad98c3cc9139bff39a49">_order</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">unsigned short int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#aec57dcfb24a8b5496b6319fa1172fa5e">_flags</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">unsigned long </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBond.shtml#accc49a515c7a81154bd46a8ea8a16204">_id</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::vector< <a class="el" href="classOpenBabel_1_1OBGenericData.shtml">OBGenericData</a> * > </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBBase.shtml#af7811cf8aadbf3b3477c560b0ef2f797">_vdata</a></td></tr>
</table>
<hr/><a name="details" id="details"></a><h2>Detailed Description</h2>
<div class="textblock"><p>Bond class. </p>
<p>The <a class="el" href="classOpenBabel_1_1OBBond.shtml" title="Bond class.">OBBond</a> class is straightforward in its data access and modification methods. OBBonds store pointers to the atoms on each end of the bond. In storing pointers to atoms instead of integer indices, the necessity of having to reorder bonds when atoms are shuffled, added, or delete is obviated.</p>
<p>While methods indicate "begin" and "end" atoms in the bond, all methods are designed to be independent of atom ordering, with the exception of stereochemically aware properties such as <a class="el" href="classOpenBabel_1_1OBBond.shtml#a1733c541422f1bec76b19733d5f6f046">IsUp()</a>, <a class="el" href="classOpenBabel_1_1OBBond.shtml#a4ff4d4e51ec0a91f7b8174265de188e7">IsDown()</a>, IsWedge, or <a class="el" href="classOpenBabel_1_1OBBond.shtml#ab5e8e371f621ba037c843f6da7fe6bdb">IsHash()</a>. </p>
</div><hr/><h2>Member Enumeration Documentation</h2>
<a class="anchor" id="a3f3de3e0d751949b8d0b60ffb302944a"></a><!-- doxytag: member="OpenBabel::OBBond::Flag" ref="a3f3de3e0d751949b8d0b60ffb302944a" args="" -->
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<td class="memname">enum <a class="el" href="classOpenBabel_1_1OBBond.shtml#a3f3de3e0d751949b8d0b60ffb302944a">Flag</a></td>
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<dl><dt><b>Enumerator: </b></dt><dd><table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"><em><a class="anchor" id="a3f3de3e0d751949b8d0b60ffb302944aa64c607937ff8cf2e2d5c22b8b4052b4c"></a><!-- doxytag: member="Aromatic" ref="a3f3de3e0d751949b8d0b60ffb302944aa64c607937ff8cf2e2d5c22b8b4052b4c" args="" -->Aromatic</em> </td><td>
<p>An aromatic bond (regardless of bond order) </p>
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<tr><td valign="top"><em><a class="anchor" id="a3f3de3e0d751949b8d0b60ffb302944aa881827681e680c135749c84331670a50"></a><!-- doxytag: member="Ring" ref="a3f3de3e0d751949b8d0b60ffb302944aa881827681e680c135749c84331670a50" args="" -->Ring</em> </td><td>
<p>A bond in a ring. </p>
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<tr><td valign="top"><em><a class="anchor" id="a3f3de3e0d751949b8d0b60ffb302944aa588f9590824232581845c4db8cbda773"></a><!-- doxytag: member="Closure" ref="a3f3de3e0d751949b8d0b60ffb302944aa588f9590824232581845c4db8cbda773" args="" -->Closure</em> </td><td>
<p>A bond which "closes" a ring when walking the molecular graph. </p>
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</dd>
</dl>
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<a class="anchor" id="afbdb429fe4a7d37960636a555de77326"></a><!-- doxytag: member="OpenBabel::OBBond::StereoFlag" ref="afbdb429fe4a7d37960636a555de77326" args="" -->
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<td class="memname">enum <a class="el" href="classOpenBabel_1_1OBBond.shtml#afbdb429fe4a7d37960636a555de77326">StereoFlag</a></td>
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<div class="memdoc">
<dl><dt><b>Enumerator: </b></dt><dd><table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"><em><a class="anchor" id="afbdb429fe4a7d37960636a555de77326a721d5e522bcc0b0defce43b967d34091"></a><!-- doxytag: member="Wedge" ref="afbdb429fe4a7d37960636a555de77326a721d5e522bcc0b0defce43b967d34091" args="" -->Wedge</em> </td><td>
<p>A solid black wedge in 2D representations -- i.e., "up" from the 2D plane. </p>
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<tr><td valign="top"><em><a class="anchor" id="afbdb429fe4a7d37960636a555de77326ae44c0278588a18b472943c7f72857c03"></a><!-- doxytag: member="Hash" ref="afbdb429fe4a7d37960636a555de77326ae44c0278588a18b472943c7f72857c03" args="" -->Hash</em> </td><td>
<p>A dashed "hash" bond in 2D representations -- i.e., "down" from the 2D plane. </p>
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<tr><td valign="top"><em><a class="anchor" id="afbdb429fe4a7d37960636a555de77326a96d5e3fcebcf162bf697dcf08f6e2063"></a><!-- doxytag: member="WedgeOrHash" ref="afbdb429fe4a7d37960636a555de77326a96d5e3fcebcf162bf697dcf08f6e2063" args="" -->WedgeOrHash</em> </td><td>
<p>The bond is either wedge or hash, this is a seperate flag! </p>
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<tr><td valign="top"><em><a class="anchor" id="afbdb429fe4a7d37960636a555de77326a1a4533d507bb26970b15bb7ba5ce6b3d"></a><!-- doxytag: member="CisOrTrans" ref="afbdb429fe4a7d37960636a555de77326a1a4533d507bb26970b15bb7ba5ce6b3d" args="" -->CisOrTrans</em> </td><td>
<p>Indicates the 2D/3D coordinates are accidently cis/trans. </p>
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</dd>
</dl>
</div>
</div>
<hr/><h2>Constructor & Destructor Documentation</h2>
<a class="anchor" id="a61559abfacb167bad8bb124d1f899b87"></a><!-- doxytag: member="OpenBabel::OBBond::OBBond" ref="a61559abfacb167bad8bb124d1f899b87" args="()" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBBond.shtml">OBBond</a> </td>
<td>(</td>
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<p>Constructor. </p>
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<a class="anchor" id="af3978005314074b4383b10d497b55003"></a><!-- doxytag: member="OpenBabel::OBBond::~OBBond" ref="af3978005314074b4383b10d497b55003" args="()" -->
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<td class="memname">~<a class="el" href="classOpenBabel_1_1OBBond.shtml">OBBond</a> </td>
<td>(</td>
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<td><code> [virtual]</code></td>
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<p>Destructor. </p>
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<hr/><h2>Member Function Documentation</h2>
<a class="anchor" id="a152d1276438a7bf4a6ac76d6305c84b2"></a><!-- doxytag: member="OpenBabel::OBBond::HasFlag" ref="a152d1276438a7bf4a6ac76d6305c84b2" args="(int flag) const " -->
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<td class="memname">bool HasFlag </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"><em>flag</em></td><td>)</td>
<td> const<code> [inline, protected]</code></td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>True id the <code>flag</code> is set. </dd></dl>
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<a class="anchor" id="adcdab8f96dc4fdc2940749e527087245"></a><!-- doxytag: member="OpenBabel::OBBond::SetFlag" ref="adcdab8f96dc4fdc2940749e527087245" args="(int flag)" -->
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<td class="memname">void SetFlag </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"><em>flag</em></td><td>)</td>
<td><code> [inline, protected]</code></td>
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<div class="memdoc">
<p>Sets the bitwise <code>flag</code> </p>
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<a class="anchor" id="a401b99defa8a57195dc40a2604cee115"></a><!-- doxytag: member="OpenBabel::OBBond::UnsetFlag" ref="a401b99defa8a57195dc40a2604cee115" args="(int flag)" -->
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<td class="memname">void UnsetFlag </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"><em>flag</em></td><td>)</td>
<td><code> [inline, protected]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>Unsets the bitwise <code>flag</code> </p>
</div>
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<a class="anchor" id="ab994a975e39f5c62288f4f972b6f90c9"></a><!-- doxytag: member="OpenBabel::OBBond::SetIdx" ref="ab994a975e39f5c62288f4f972b6f90c9" args="(int idx)" -->
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<td class="memname">void SetIdx </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"><em>idx</em></td><td>)</td>
<td><code> [inline]</code></td>
</tr>
</table>
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<div class="memdoc">
<p>Set the internal bond index. </p>
<dl class="warning"><dt><b>Warning:</b></dt><dd>This will not update the index in the parent <a class="el" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a>. Intended mainly for internal use. Use with care. </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#ac2b07c6d4f4dee79c04614cb34d5a9e7">OBMol::DeleteBond()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a48c326f3815a423f21bba671970ec511">OBMol::NewBond()</a>.</p>
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<a class="anchor" id="a383094c5a19383cf09f3dfb4c1de1da2"></a><!-- doxytag: member="OpenBabel::OBBond::SetId" ref="a383094c5a19383cf09f3dfb4c1de1da2" args="(unsigned long id)" -->
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<td class="memname">void SetId </td>
<td>(</td>
<td class="paramtype">unsigned long </td>
<td class="paramname"><em>id</em></td><td>)</td>
<td><code> [inline]</code></td>
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<div class="memdoc">
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#a62e485fd693d4458ab5c47835afab049">OBMol::AddBond()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a48c326f3815a423f21bba671970ec511">OBMol::NewBond()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a3f9d2bbe4ae3f85ddca39be0a8ff4971">OBMol::operator+=()</a>.</p>
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<a class="anchor" id="a3b00183cecf8df500db30888b4f83e70"></a><!-- doxytag: member="OpenBabel::OBBond::SetBO" ref="a3b00183cecf8df500db30888b4f83e70" args="(int order)" -->
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<td class="memname">void SetBO </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"><em>order</em></td><td>)</td>
<td></td>
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<p>Set the bond order to <code>order</code> (i.e., 1 = single, 2 = double, 5 = aromatic) </p>
<dl class="deprecated"><dt><b><a class="el" href="deprecated.shtml#_deprecated000018">Deprecated:</a></b></dt><dd>Use <a class="el" href="classOpenBabel_1_1OBBond.shtml#afb89a19ab65bff6626af0eccfb83af07" title="Set the bond order to order (i.e., 1 = single, 2 = double, 5 = aromatic)">SetBondOrder()</a> instead. </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBChemTsfm.shtml#a1df01dc22c67cc084e1c82b8f9333cab">OBChemTsfm::Apply()</a>, <a class="el" href="classOpenBabel_1_1OBBondTyper.shtml#aa5af3b65ac3956ea6ee5e16198e5bb7a">OBBondTyper::AssignFunctionalGroupBonds()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#acba192e5cf0db39c2ed6af7ba05328dc">OBMol::ConvertDativeBonds()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a457c69b9a377efcbdb9e8be871f17fc2">OBMol::Kekulize()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#ab74a82552a9576514b189e2a265d5f5a">OBMol::NewPerceiveKekuleBonds()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a6d03ef3f811fa2c085694ccbf76051d4">OBMol::start_kekulize()</a>.</p>
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<a class="anchor" id="afb89a19ab65bff6626af0eccfb83af07"></a><!-- doxytag: member="OpenBabel::OBBond::SetBondOrder" ref="afb89a19ab65bff6626af0eccfb83af07" args="(int order)" -->
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<td class="memname">void SetBondOrder </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"><em>order</em></td><td>)</td>
<td></td>
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<p>Set the bond order to <code>order</code> (i.e., 1 = single, 2 = double, 5 = aromatic) </p>
<p>Referenced by <a class="el" href="namespaceOpenBabel.shtml#a656a12d74df6452be30fd76d3860bca6">OpenBabel::alternate()</a>, and <a class="el" href="classOpenBabel_1_1OBBuilder.shtml#abe40cdbb1abc8939273d9cde6b7b638a">OBBuilder::Connect()</a>.</p>
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<a class="anchor" id="a3c443bcf96eac155aa058b69cc59aa4e"></a><!-- doxytag: member="OpenBabel::OBBond::SetBegin" ref="a3c443bcf96eac155aa058b69cc59aa4e" args="(OBAtom *begin)" -->
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<td class="memname">void SetBegin </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td>
<td class="paramname"><em>begin</em></td><td>)</td>
<td><code> [inline]</code></td>
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<p>Set the beginning atom of this bond to <code>begin</code>. Does not update <code>begin</code>. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBBuilder.shtml#abe40cdbb1abc8939273d9cde6b7b638a">OBBuilder::Connect()</a>.</p>
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<a class="anchor" id="a9bcf1c90715c368ce2896acae75235c4"></a><!-- doxytag: member="OpenBabel::OBBond::SetEnd" ref="a9bcf1c90715c368ce2896acae75235c4" args="(OBAtom *end)" -->
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<td class="memname">void SetEnd </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td>
<td class="paramname"><em>end</em></td><td>)</td>
<td><code> [inline]</code></td>
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<p>Set the ending atom of this bond to <code>end</code>. Does not update <code>end</code>. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBBuilder.shtml#abe40cdbb1abc8939273d9cde6b7b638a">OBBuilder::Connect()</a>.</p>
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<a class="anchor" id="a962b3010305cfb80ba816a0e54097dee"></a><!-- doxytag: member="OpenBabel::OBBond::SetParent" ref="a962b3010305cfb80ba816a0e54097dee" args="(OBMol *ptr)" -->
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<td class="memname">void SetParent </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a> * </td>
<td class="paramname"><em>ptr</em></td><td>)</td>
<td><code> [inline]</code></td>
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<p>Set the parent molecule to <code>ptr</code>. Does not update parent. </p>
<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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<a class="anchor" id="ac7d5e7adb0a537d92a628c811148dc21"></a><!-- doxytag: member="OpenBabel::OBBond::SetLength" ref="ac7d5e7adb0a537d92a628c811148dc21" args="(OBAtom *fixed, double length)" -->
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<td class="memname">void SetLength </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td>
<td class="paramname"><em>fixed</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">double </td>
<td class="paramname"><em>length</em> </td>
</tr>
<tr>
<td></td>
<td>)</td>
<td></td><td></td>
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<p>Change the bond length to <code>length</code>, while keeping <code>fixed</code> stationary. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBAtom.shtml#a51618686d8ad1b5f66ff2fc2c607493e">OBAtom::HtoMethyl()</a>.</p>
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<a class="anchor" id="a62b38719673238813acc911788969922"></a><!-- doxytag: member="OpenBabel::OBBond::SetLength" ref="a62b38719673238813acc911788969922" args="(double length)" -->
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<td class="memname">void SetLength </td>
<td>(</td>
<td class="paramtype">double </td>
<td class="paramname"><em>length</em></td><td>)</td>
<td></td>
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<p>Change the bond length to <code>length</code>, moving both atoms halfway </p>
<dl class="since"><dt><b>Since:</b></dt><dd>version 2.2 </dd></dl>
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<a class="anchor" id="a89e52e2c0a57a3f936e8713406cc45e9"></a><!-- doxytag: member="OpenBabel::OBBond::Set" ref="a89e52e2c0a57a3f936e8713406cc45e9" args="(int index, OBAtom *begin, OBAtom *end, int order, int flags)" -->
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<td class="memname">void Set </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"><em>idx</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td>
<td class="paramname"><em>begin</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td>
<td class="paramname"><em>end</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">int </td>
<td class="paramname"><em>order</em>, </td>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype">int </td>
<td class="paramname"><em>flags</em> </td>
</tr>
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<td></td>
<td>)</td>
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<p>Set the main bond information (i.e., when creating a bond) </p>
<p>Mark the main information for a bond </p>
<dl><dt><b>Parameters:</b></dt><dd>
<table class="params">
<tr><td class="paramname">idx</td><td>The unique bond index for this bond (inside an <a class="el" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a>) </td></tr>
<tr><td class="paramname">begin</td><td>The 'beginning' atom for the bond </td></tr>
<tr><td class="paramname">end</td><td>The 'end' atom for the bond </td></tr>
<tr><td class="paramname">order</td><td>The bond order (i.e., 1 = single, 2 = double... 5 = aromatic) </td></tr>
<tr><td class="paramname">flags</td><td>Any initial property flags </td></tr>
</table>
</dd>
</dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#a62e485fd693d4458ab5c47835afab049">OBMol::AddBond()</a>.</p>
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<a class="anchor" id="acb95632fbaba13a5aa138725a20f2c0b"></a><!-- doxytag: member="OpenBabel::OBBond::SetKSingle" ref="acb95632fbaba13a5aa138725a20f2c0b" args="()" -->
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<td class="memname">void SetKSingle </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td></td>
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</table>
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<dl class="deprecated"><dt><b><a class="el" href="deprecated.shtml#_deprecated000019">Deprecated:</a></b></dt><dd>Use <a class="el" href="classOpenBabel_1_1OBBond.shtml#afb89a19ab65bff6626af0eccfb83af07" title="Set the bond order to order (i.e., 1 = single, 2 = double, 5 = aromatic)">SetBondOrder()</a> instead </dd></dl>
<p>Referenced by <a class="el" href="namespaceOpenBabel.shtml#a13eb26f56a8a475622fba5fc01d4d50e">OpenBabel::CorrectBadResonanceForm()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#ab74a82552a9576514b189e2a265d5f5a">OBMol::NewPerceiveKekuleBonds()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a1e9f06170626de367fba48ebbacd6f0e">OBMol::PerceiveKekuleBonds()</a>.</p>
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<a class="anchor" id="a2372682111abb0a7d49ba2f6caa7f51f"></a><!-- doxytag: member="OpenBabel::OBBond::SetKDouble" ref="a2372682111abb0a7d49ba2f6caa7f51f" args="()" -->
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<td class="memname">void SetKDouble </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td></td>
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</table>
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<dl class="deprecated"><dt><b><a class="el" href="deprecated.shtml#_deprecated000020">Deprecated:</a></b></dt><dd>Use <a class="el" href="classOpenBabel_1_1OBBond.shtml#afb89a19ab65bff6626af0eccfb83af07" title="Set the bond order to order (i.e., 1 = single, 2 = double, 5 = aromatic)">SetBondOrder()</a> instead </dd></dl>
<p>Referenced by <a class="el" href="namespaceOpenBabel.shtml#a13eb26f56a8a475622fba5fc01d4d50e">OpenBabel::CorrectBadResonanceForm()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a1e9f06170626de367fba48ebbacd6f0e">OBMol::PerceiveKekuleBonds()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a6d03ef3f811fa2c085694ccbf76051d4">OBMol::start_kekulize()</a>.</p>
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<a class="anchor" id="a068e086977f8e15b07d3c3d32f622ead"></a><!-- doxytag: member="OpenBabel::OBBond::SetKTriple" ref="a068e086977f8e15b07d3c3d32f622ead" args="()" -->
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<td class="memname">void SetKTriple </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td></td>
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</table>
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<dl class="deprecated"><dt><b><a class="el" href="deprecated.shtml#_deprecated000021">Deprecated:</a></b></dt><dd>Use <a class="el" href="classOpenBabel_1_1OBBond.shtml#afb89a19ab65bff6626af0eccfb83af07" title="Set the bond order to order (i.e., 1 = single, 2 = double, 5 = aromatic)">SetBondOrder()</a> instead </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#a1e9f06170626de367fba48ebbacd6f0e">OBMol::PerceiveKekuleBonds()</a>.</p>
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<a class="anchor" id="a3d29498c15007d9b6729e26784f23a5b"></a><!-- doxytag: member="OpenBabel::OBBond::SetAromatic" ref="a3d29498c15007d9b6729e26784f23a5b" args="()" -->
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<td class="memname">void SetAromatic </td>
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<td class="paramname"></td><td>)</td>
<td><code> [inline]</code></td>
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<p>Mark that this bond is aromatic. Does not update atoms or validate. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#a62e485fd693d4458ab5c47835afab049">OBMol::AddBond()</a>.</p>
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<a class="anchor" id="aac63169d5f12da96ad067cc8194c8cdb"></a><!-- doxytag: member="OpenBabel::OBBond::SetWedge" ref="aac63169d5f12da96ad067cc8194c8cdb" args="()" -->
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<td class="memname">void SetWedge </td>
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<td class="paramname"></td><td>)</td>
<td><code> [inline]</code></td>
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<p>Mark that this bond has 2D "wedge" notation (i.e., goes in a positive Z direction from the beginning to end atoms) </p>
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<a class="anchor" id="a25f82438018e969b4feda4a25042c608"></a><!-- doxytag: member="OpenBabel::OBBond::SetHash" ref="a25f82438018e969b4feda4a25042c608" args="()" -->
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<td class="memname">void SetHash </td>
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<td class="paramname"></td><td>)</td>
<td><code> [inline]</code></td>
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<p>Mark that this bond has 2D "hash" notation (i.e., goes in a negative Z direction from the beginning to end atoms) </p>
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<a class="anchor" id="abc50b699bc2efd24c5a65295b82f0ad0"></a><!-- doxytag: member="OpenBabel::OBBond::SetWedgeOrHash" ref="abc50b699bc2efd24c5a65295b82f0ad0" args="()" -->
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<td class="memname">void SetWedgeOrHash </td>
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<td><code> [inline]</code></td>
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<p>Mark that this bond has 2D "wedge" notation (i.e., goes in a positive Z direction from the beginning to end atoms) </p>
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<a class="anchor" id="a1b06560e0e01a806b92c2386220d0b57"></a><!-- doxytag: member="OpenBabel::OBBond::SetUp" ref="a1b06560e0e01a806b92c2386220d0b57" args="()" -->
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<td class="memname">void SetUp </td>
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<td class="paramname"></td><td>)</td>
<td><code> [inline]</code></td>
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<p>Mark that this bond has an "up" torsion for double-bond stereochem (i.e., "/" in SMILES notation. </p>
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<a class="anchor" id="a7690859a81831984dbc0fa73313d44b3"></a><!-- doxytag: member="OpenBabel::OBBond::SetDown" ref="a7690859a81831984dbc0fa73313d44b3" args="()" -->
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<td class="memname">void SetDown </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td><code> [inline]</code></td>
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<p>Mark that this bond has an "down" torsion for double-bond stereochem (i.e., "\" in SMILES notation. </p>
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<a class="anchor" id="aacde511d3c9a744b44c88958bb86eb68"></a><!-- doxytag: member="OpenBabel::OBBond::SetInRing" ref="aacde511d3c9a744b44c88958bb86eb68" args="(bool set=true)" -->
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<td class="memname">void SetInRing </td>
<td>(</td>
<td class="paramtype">bool </td>
<td class="paramname"><em>set</em> = <code>true</code></td><td>)</td>
<td><code> [inline]</code></td>
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<p>Mark that this bond is in a ring. Primarily for internal use. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#ac32ffc23db124156a953e8e5cb923ccd">OBMol::EndModify()</a>, and <a class="el" href="namespaceOpenBabel.shtml#a0bc08c11af150479f14d23684fab908f">OpenBabel::FindRings()</a>.</p>
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<a class="anchor" id="ab499793fc98aadbaa192756b8327016d"></a><!-- doxytag: member="OpenBabel::OBBond::SetClosure" ref="ab499793fc98aadbaa192756b8327016d" args="()" -->
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<p>Mark that this bond indicates a ring closure when walking the molecule. </p>
<dl class="warning"><dt><b>Warning:</b></dt><dd>This is for internal use only. All closure bonds are marked automatically by lazy evaluation when requesting <a class="el" href="classOpenBabel_1_1OBBond.shtml#ab91f9d866c216bcb3ffc5aa0774b5177">OBBond::IsClosure()</a> </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBBond.shtml#ab91f9d866c216bcb3ffc5aa0774b5177">OBBond::IsClosure()</a>.</p>
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<td class="memname">void UnsetHash </td>
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<p>Clear any indication of 2D "hash" notation from <a class="el" href="classOpenBabel_1_1OBBond.shtml#a25f82438018e969b4feda4a25042c608">SetHash()</a> </p>
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<a class="anchor" id="a8425a34105ee2f2e152da12ebca9960e"></a><!-- doxytag: member="OpenBabel::OBBond::UnsetWedge" ref="a8425a34105ee2f2e152da12ebca9960e" args="()" -->
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<td class="memname">void UnsetWedge </td>
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<p>Clear any indication of 2D "wedge" notation from <a class="el" href="classOpenBabel_1_1OBBond.shtml#aac63169d5f12da96ad067cc8194c8cdb">SetWedge()</a> </p>
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<a class="anchor" id="a88d9f308b5a9d49e98da1c6bd195358f"></a><!-- doxytag: member="OpenBabel::OBBond::UnsetUp" ref="a88d9f308b5a9d49e98da1c6bd195358f" args="()" -->
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<td class="memname">void UnsetUp </td>
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<p>Clear any indication of "/" double bond stereochemistry from <a class="el" href="classOpenBabel_1_1OBBond.shtml#a1b06560e0e01a806b92c2386220d0b57" title="Mark that this bond has an "up" torsion for double-bond stereochem (i.e., "/" in SMILES notation...">SetUp()</a> </p>
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<a class="anchor" id="a561d657e1cc83679879b2b8f662b9205"></a><!-- doxytag: member="OpenBabel::OBBond::UnsetDown" ref="a561d657e1cc83679879b2b8f662b9205" args="()" -->
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<td class="memname">void UnsetDown </td>
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<p>Clear any indication of "\" double bond stereochemistry from <a class="el" href="classOpenBabel_1_1OBBond.shtml#a7690859a81831984dbc0fa73313d44b3" title="Mark that this bond has an "down" torsion for double-bond stereochem (i.e., "\" in SMILES notation...">SetDown()</a> </p>
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<a class="anchor" id="a2fcf3bf429f36281a43c879e40e75f34"></a><!-- doxytag: member="OpenBabel::OBBond::UnsetAromatic" ref="a2fcf3bf429f36281a43c879e40e75f34" args="()" -->
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<p>Clear all aromaticity information for the bond. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBAromaticTyper.shtml#a5efe4ccada855f2e0c4b0f57614f8607">OBAromaticTyper::AssignAromaticFlags()</a>.</p>
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<a class="anchor" id="a512e7b122631a29f1ef8c679704632cd"></a><!-- doxytag: member="OpenBabel::OBBond::UnsetKekule" ref="a512e7b122631a29f1ef8c679704632cd" args="()" -->
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<td class="memname">void UnsetKekule </td>
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<p>Clear all Kekule information for the bond. </p>
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<a class="anchor" id="a80892a7fdfc7180a85160279c1186952"></a><!-- doxytag: member="OpenBabel::OBBond::GetIdx" ref="a80892a7fdfc7180a85160279c1186952" args="() const " -->
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<td class="memname">unsigned int GetIdx </td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>The unique bond index in a molecule. </dd></dl>
<p>Referenced by <a class="el" href="namespaceOpenBabel.shtml#acd603c36f7650b398cddf72b1b863b1f">OpenBabel::atomRingToBondRing()</a>, <a class="el" href="classOpenBabel_1_1OBMolBondBFSIter.shtml#ae259c581e29bfc30fe551b6d54b1a0b1">OBMolBondBFSIter::CurrentDepth()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#ac2b07c6d4f4dee79c04614cb34d5a9e7">OBMol::DeleteBond()</a>, <a class="el" href="namespaceOpenBabel.shtml#a9645071cedc98dac304402a63e32d700">OpenBabel::expand_kekulize_lssr()</a>, <a class="el" href="namespaceOpenBabel.shtml#a0bc08c11af150479f14d23684fab908f">OpenBabel::FindRings()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a55b3d11326ee365438d9c1cf97d0c51c">OBResidue::GetBonds()</a>, <a class="el" href="classOpenBabel_1_1OBBond.shtml#ab91f9d866c216bcb3ffc5aa0774b5177">OBBond::IsClosure()</a>, <a class="el" href="classOpenBabel_1_1OBRotorList.shtml#abf7ff40c898c129bba2020623f7394b3">OBRotorList::IsFixedBond()</a>, <a class="el" href="namespaceOpenBabel.shtml#a8d72e30a8da1c39c9906a27ef62dd5f6">OpenBabel::KekulePropagate()</a>, <a class="el" href="classOpenBabel_1_1OBMolBondBFSIter.shtml#a544b96c830c7d3937db8419bc2752d5c">OBMolBondBFSIter::OBMolBondBFSIter()</a>, <a class="el" href="classOpenBabel_1_1OBMolBondBFSIter.shtml#ae46f47b39f927e4c408fc9d4f00e83b3">OBMolBondBFSIter::operator++()</a>, and <a class="el" href="namespaceOpenBabel.shtml#a7e62ffcac6073c5fb792d2f5bc62c522">OpenBabel::potentialAromaticBonds()</a>.</p>
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<p>Referenced by <a class="el" href="classOpenBabel_1_1OBBuilder.shtml#a6898b04c792072e4ace54885e9ff7b10">OBBuilder::CorrectStereoBonds()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#ac2b07c6d4f4dee79c04614cb34d5a9e7">OBMol::DeleteBond()</a>, and <a class="el" href="classOpenBabel_1_1OBDepict.shtml#a9ef29e99771a1932b2c28b34533a3e96">OBDepict::DrawMolecule()</a>.</p>
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<a class="anchor" id="ad4d2cadd80651fe9e8bc35c492aa5667"></a><!-- doxytag: member="OpenBabel::OBBond::GetBO" ref="ad4d2cadd80651fe9e8bc35c492aa5667" args="() const " -->
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<td class="memname">unsigned int GetBO </td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>The bond order for the bond </dd></dl>
<dl class="deprecated"><dt><b><a class="el" href="deprecated.shtml#_deprecated000022">Deprecated:</a></b></dt><dd>Use <a class="el" href="classOpenBabel_1_1OBBond.shtml#a753514f0d4afe52f08f3ace5cfc727bb">GetBondOrder()</a> as this method may be removed. </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#ac92c32a100a07407535d5412d1a3b3ae">OBMol::AddBond()</a>, <a class="el" href="classOpenBabel_1_1OBResidueData.shtml#a61ad927515ed6a722fd90d3610759197">OBResidueData::AssignBonds()</a>, <a class="el" href="classOpenBabel_1_1OBAtom.shtml#a6e7269e46f6f39fb598a9f3b74bba06c">OBAtom::BOSum()</a>, <a class="el" href="classOpenBabel_1_1OBBuilder.shtml#af20dd57788f4898cd7377dffe63986fc">OBBuilder::Build()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#acba192e5cf0db39c2ed6af7ba05328dc">OBMol::ConvertDativeBonds()</a>, <a class="el" href="classOpenBabel_1_1OBAtom.shtml#a4fc49ec59966a08059750ecd2e9d20a5">OBAtom::CountBondsOfOrder()</a>, <a class="el" href="classOpenBabel_1_1OBDepict.shtml#a9ef29e99771a1932b2c28b34533a3e96">OBDepict::DrawMolecule()</a>, <a class="el" href="classOpenBabel_1_1OBSmartsMatcher.shtml#a6fa6bba6b6ce0fe1eb4a52a3116eca1f">OBSmartsMatcher::EvalBondExpr()</a>, <a class="el" href="namespaceOpenBabel.shtml#a5d65e3449d4d6a0a7a35ea4e13039f16">OpenBabel::ExpandKekule()</a>, <a class="el" href="classOpenBabel_1_1OBAtom.shtml#addb891e1fa000764b9030d5e08c0c67a">OBAtom::HasBondOfOrder()</a>, <a class="el" href="classOpenBabel_1_1OBAtom.shtml#ae3d85200b00bf0ad59725175d606acfe">OBAtom::HasNonSingleBond()</a>, <a class="el" href="classOpenBabel_1_1OBAtom.shtml#ac8299dd769242a441864a7ad2fcb92b6">OBAtom::IsAmideNitrogen()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a3f9d2bbe4ae3f85ddca39be0a8ff4971">OBMol::operator+=()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a1e9f06170626de367fba48ebbacd6f0e">OBMol::PerceiveKekuleBonds()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a6d03ef3f811fa2c085694ccbf76051d4">OBMol::start_kekulize()</a>.</p>
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<dl class="return"><dt><b>Returns:</b></dt><dd>The bond order for the bond </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBBuilder.shtml#af20dd57788f4898cd7377dffe63986fc">OBBuilder::Build()</a>, <a class="el" href="namespaceOpenBabel.shtml#add2cdb4d7ec3918bac8fa18eb32d4d4c">OpenBabel::isFerroceneBond()</a>, <a class="el" href="classOpenBabel_1_1OBQueryBond.shtml#aeae2e5cc4cded6921003fb5f3d7962d8">OBQueryBond::Matches()</a>, and <a class="el" href="classOpenBabel_1_1OBBuilder.shtml#ab97bb4c77a46265bdedaead1a6463ca7">OBBuilder::Swap()</a>.</p>
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<td class="memname">unsigned int GetFlags </td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>The set of property flags defined for this bond. </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#ac92c32a100a07407535d5412d1a3b3ae">OBMol::AddBond()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a3f9d2bbe4ae3f85ddca39be0a8ff4971">OBMol::operator+=()</a>.</p>
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<a class="anchor" id="a831ee182c3fb21b73a712f4d5c19bf92"></a><!-- doxytag: member="OpenBabel::OBBond::GetBeginAtomIdx" ref="a831ee182c3fb21b73a712f4d5c19bf92" args="() const " -->
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<td class="memname">unsigned int GetBeginAtomIdx </td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>The atom index for the end atom in this bond (from <a class="el" href="classOpenBabel_1_1OBAtom.shtml#a80892a7fdfc7180a85160279c1186952">OBAtom::GetIdx()</a> </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#ac92c32a100a07407535d5412d1a3b3ae">OBMol::AddBond()</a>, <a class="el" href="classOpenBabel_1_1OBRingSearch.shtml#aa1396dc4c11207285a8711b28a1292e0">OBRingSearch::AddRingFromClosure()</a>, <a class="el" href="namespaceOpenBabel.shtml#a656a12d74df6452be30fd76d3860bca6">OpenBabel::alternate()</a>, <a class="el" href="namespaceOpenBabel.shtml#a387eb9209ded6f58de6c672c06121ec8">OpenBabel::DetermineFRJ()</a>, <a class="el" href="namespaceOpenBabel.shtml#a0bc08c11af150479f14d23684fab908f">OpenBabel::FindRings()</a>, <a class="el" href="classOpenBabel_1_1OBRotorRules.shtml#ab7527366ed1bf39da7123e3ad65d96ad">OBRotorRules::GetRotorIncrements()</a>, <a class="el" href="classOpenBabel_1_1OBRing.shtml#acf3841f44863af6030c02f54a10ba635">OBRing::IsMember()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a3f9d2bbe4ae3f85ddca39be0a8ff4971">OBMol::operator+=()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a1e9f06170626de367fba48ebbacd6f0e">OBMol::PerceiveKekuleBonds()</a>, <a class="el" href="classOpenBabel_1_1OBRotorList.shtml#a22bfb3d2f1e0787b0c1aabd0f0255226">OBRotorList::RemoveSymVals()</a>, <a class="el" href="classOpenBabel_1_1OBAromaticTyper.shtml#a0c70c9a0eec26db77fb26931fafab63b">OBAromaticTyper::SelectRootAtoms()</a>, <a class="el" href="classOpenBabel_1_1OBRotorList.shtml#a76745541fde561757dce0bc58d60354e">OBRotorList::SetEvalAtoms()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a6d03ef3f811fa2c085694ccbf76051d4">OBMol::start_kekulize()</a>.</p>
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<a class="anchor" id="a35e027ae790e6e8d7d5c2c21cb4925da"></a><!-- doxytag: member="OpenBabel::OBBond::GetEndAtomIdx" ref="a35e027ae790e6e8d7d5c2c21cb4925da" args="() const " -->
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<td class="memname">unsigned int GetEndAtomIdx </td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>The atom index for the end atom in this bond (from <a class="el" href="classOpenBabel_1_1OBAtom.shtml#a80892a7fdfc7180a85160279c1186952">OBAtom::GetIdx()</a> </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#ac92c32a100a07407535d5412d1a3b3ae">OBMol::AddBond()</a>, <a class="el" href="classOpenBabel_1_1OBRingSearch.shtml#aa1396dc4c11207285a8711b28a1292e0">OBRingSearch::AddRingFromClosure()</a>, <a class="el" href="namespaceOpenBabel.shtml#a656a12d74df6452be30fd76d3860bca6">OpenBabel::alternate()</a>, <a class="el" href="namespaceOpenBabel.shtml#a387eb9209ded6f58de6c672c06121ec8">OpenBabel::DetermineFRJ()</a>, <a class="el" href="classOpenBabel_1_1OBRotorRules.shtml#ab7527366ed1bf39da7123e3ad65d96ad">OBRotorRules::GetRotorIncrements()</a>, <a class="el" href="classOpenBabel_1_1OBRing.shtml#acf3841f44863af6030c02f54a10ba635">OBRing::IsMember()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a3f9d2bbe4ae3f85ddca39be0a8ff4971">OBMol::operator+=()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a1e9f06170626de367fba48ebbacd6f0e">OBMol::PerceiveKekuleBonds()</a>, <a class="el" href="classOpenBabel_1_1OBRotorList.shtml#a22bfb3d2f1e0787b0c1aabd0f0255226">OBRotorList::RemoveSymVals()</a>, <a class="el" href="classOpenBabel_1_1OBRotorList.shtml#a76745541fde561757dce0bc58d60354e">OBRotorList::SetEvalAtoms()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a6d03ef3f811fa2c085694ccbf76051d4">OBMol::start_kekulize()</a>.</p>
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<a class="anchor" id="afdda9b904cabc9ce0335a665988ab143"></a><!-- doxytag: member="OpenBabel::OBBond::GetBeginAtom" ref="afdda9b904cabc9ce0335a665988ab143" args="()" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a>* GetBeginAtom </td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>The "beginning" atom for this bond </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBRingSearch.shtml#aa1396dc4c11207285a8711b28a1292e0">OBRingSearch::AddRingFromClosure()</a>, <a class="el" href="classOpenBabel_1_1OBGastChrg.shtml#a1c145997cdde372b0d870cabc0aede0a">OBGastChrg::AssignPartialCharges()</a>, <a class="el" href="namespaceOpenBabel.shtml#ac8f591b34d70fd0063b836ddf6d8cdbc">OpenBabel::CalcSignedVolume()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#ac2b07c6d4f4dee79c04614cb34d5a9e7">OBMol::DeleteBond()</a>, <a class="el" href="namespaceOpenBabel.shtml#a9645071cedc98dac304402a63e32d700">OpenBabel::expand_kekulize_lssr()</a>, <a class="el" href="namespaceOpenBabel.shtml#a62de79552e98ffdb88a9b8509a705158">OpenBabel::expandKekulize()</a>, <a class="el" href="namespaceOpenBabel.shtml#a0bc08c11af150479f14d23684fab908f">OpenBabel::FindRings()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a1ce9b09fb625faffaae648d7beae9598">OBMol::FindTorsions()</a>, <a class="el" href="classOpenBabel_1_1OBBuilder.shtml#ad0cefa50ad126c06c03bad33175ce2b4">OBBuilder::GetNewBondVector()</a>, <a class="el" href="classOpenBabel_1_1OBRotorRules.shtml#ab7527366ed1bf39da7123e3ad65d96ad">OBRotorRules::GetRotorIncrements()</a>, <a class="el" href="classOpenBabel_1_1OBAtom.shtml#a35892bf1255c1b8824c870e5460fd641">OBAtom::IsConnected()</a>, <a class="el" href="namespaceOpenBabel.shtml#add2cdb4d7ec3918bac8fa18eb32d4d4c">OpenBabel::isFerroceneBond()</a>, <a class="el" href="classOpenBabel_1_1OBRotorList.shtml#abf7ff40c898c129bba2020623f7394b3">OBRotorList::IsFixedBond()</a>, <a class="el" href="classOpenBabel_1_1OBMolBondBFSIter.shtml#a544b96c830c7d3937db8419bc2752d5c">OBMolBondBFSIter::OBMolBondBFSIter()</a>, <a class="el" href="classOpenBabel_1_1OBMolBondBFSIter.shtml#ae46f47b39f927e4c408fc9d4f00e83b3">OBMolBondBFSIter::operator++()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a6d03ef3f811fa2c085694ccbf76051d4">OBMol::start_kekulize()</a>.</p>
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<a class="anchor" id="ada14874eb793cf1ab7dee5b50cab9422"></a><!-- doxytag: member="OpenBabel::OBBond::GetBeginAtom" ref="ada14874eb793cf1ab7dee5b50cab9422" args="() const " -->
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<td class="memname">const <a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a>* GetBeginAtom </td>
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<td> const<code> [inline]</code></td>
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<a class="anchor" id="aee593e9cc14031b07e3dc63a003c345f"></a><!-- doxytag: member="OpenBabel::OBBond::GetEndAtom" ref="aee593e9cc14031b07e3dc63a003c345f" args="()" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a>* GetEndAtom </td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>The "end" atom for this bond </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBRingSearch.shtml#aa1396dc4c11207285a8711b28a1292e0">OBRingSearch::AddRingFromClosure()</a>, <a class="el" href="classOpenBabel_1_1OBGastChrg.shtml#a1c145997cdde372b0d870cabc0aede0a">OBGastChrg::AssignPartialCharges()</a>, <a class="el" href="namespaceOpenBabel.shtml#ac8f591b34d70fd0063b836ddf6d8cdbc">OpenBabel::CalcSignedVolume()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#ac2b07c6d4f4dee79c04614cb34d5a9e7">OBMol::DeleteBond()</a>, <a class="el" href="namespaceOpenBabel.shtml#a9645071cedc98dac304402a63e32d700">OpenBabel::expand_kekulize_lssr()</a>, <a class="el" href="namespaceOpenBabel.shtml#a62de79552e98ffdb88a9b8509a705158">OpenBabel::expandKekulize()</a>, <a class="el" href="namespaceOpenBabel.shtml#a0bc08c11af150479f14d23684fab908f">OpenBabel::FindRings()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a1ce9b09fb625faffaae648d7beae9598">OBMol::FindTorsions()</a>, <a class="el" href="classOpenBabel_1_1OBRotorRules.shtml#ab7527366ed1bf39da7123e3ad65d96ad">OBRotorRules::GetRotorIncrements()</a>, <a class="el" href="classOpenBabel_1_1OBAtom.shtml#a35892bf1255c1b8824c870e5460fd641">OBAtom::IsConnected()</a>, <a class="el" href="namespaceOpenBabel.shtml#add2cdb4d7ec3918bac8fa18eb32d4d4c">OpenBabel::isFerroceneBond()</a>, <a class="el" href="classOpenBabel_1_1OBRotorList.shtml#abf7ff40c898c129bba2020623f7394b3">OBRotorList::IsFixedBond()</a>, <a class="el" href="classOpenBabel_1_1OBMolBondBFSIter.shtml#a544b96c830c7d3937db8419bc2752d5c">OBMolBondBFSIter::OBMolBondBFSIter()</a>, <a class="el" href="classOpenBabel_1_1OBMolBondBFSIter.shtml#ae46f47b39f927e4c408fc9d4f00e83b3">OBMolBondBFSIter::operator++()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a6d03ef3f811fa2c085694ccbf76051d4">OBMol::start_kekulize()</a>.</p>
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<a class="anchor" id="a996c3317c41ba042ad7293f6db16906c"></a><!-- doxytag: member="OpenBabel::OBBond::GetEndAtom" ref="a996c3317c41ba042ad7293f6db16906c" args="() const " -->
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<td class="memname">const <a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a>* GetEndAtom </td>
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<td> const<code> [inline]</code></td>
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<a class="anchor" id="a30735471b108fe43965fd2d0a9fe86a0"></a><!-- doxytag: member="OpenBabel::OBBond::GetNbrAtom" ref="a30735471b108fe43965fd2d0a9fe86a0" args="(OBAtom *ptr)" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a>* GetNbrAtom </td>
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<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td>
<td class="paramname"><em>ptr</em></td><td>)</td>
<td><code> [inline]</code></td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>The neighboring atom to <code>ptr</code> (i.e., the end if <code>ptr</code> is the start) </dd></dl>
<dl class="warning"><dt><b>Warning:</b></dt><dd>If <code>ptr</code> is not part of the bond, the beginning atom will always be returned </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#acba192e5cf0db39c2ed6af7ba05328dc">OBMol::ConvertDativeBonds()</a>, <a class="el" href="classOpenBabel_1_1OBAtom.shtml#a599391b68a70a3a6ea87511e74e142e7">OBAtom::CountFreeOxygens()</a>, <a class="el" href="classOpenBabel_1_1OBAtom.shtml#aed271572fc66bbef1751cac6ccf3cade">OBAtom::GetBond()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a55b3d11326ee365438d9c1cf97d0c51c">OBResidue::GetBonds()</a>, <a class="el" href="namespaceOpenBabel.shtml#a534fe2a629963b79ffbd499f461ca5df">OpenBabel::GetDFFVector()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#ac4260148aa21c7ada7d625bc0c6f2f7a">OBMol::GetGTDVector()</a>, <a class="el" href="classOpenBabel_1_1OBAtom.shtml#af0cf20008ef74a7af30b2df9d9b7bc7a">OBAtom::GetHeteroValence()</a>, <a class="el" href="classOpenBabel_1_1OBAtom.shtml#a8def681dc1ce0b36145de5a8f4a46d9a">OBAtom::GetHvyValence()</a>, <a class="el" href="classOpenBabel_1_1OBBuilder.shtml#ad0cefa50ad126c06c03bad33175ce2b4">OBBuilder::GetNewBondVector()</a>, <a class="el" href="classOpenBabel_1_1OBAtom.shtml#ac8299dd769242a441864a7ad2fcb92b6">OBAtom::IsAmideNitrogen()</a>, <a class="el" href="classOpenBabel_1_1OBAtom.shtml#ab7dd88da6d7a1e72f636c50586d5551d">OBAtom::IsCarboxylOxygen()</a>, <a class="el" href="classOpenBabel_1_1OBAtom.shtml#a135d08515315b5daa95e6081dc104a38">OBAtom::IsHbondDonorH()</a>, <a class="el" href="classOpenBabel_1_1OBAtom.shtml#a256fca254282407b1342875266769463">OBAtom::IsNitroOxygen()</a>, <a class="el" href="classOpenBabel_1_1OBAtom.shtml#ae519982c28911c0906e9181c46d7bdbc">OBAtom::IsNonPolarHydrogen()</a>, <a class="el" href="classOpenBabel_1_1OBAtom.shtml#ad1b5c7353abc13edd81339fc58206a3b">OBAtom::IsOneFour()</a>, <a class="el" href="classOpenBabel_1_1OBAtom.shtml#a895cbd0d89d126571465b59ee0a3b79a">OBAtom::IsOneThree()</a>, <a class="el" href="classOpenBabel_1_1OBAtom.shtml#a5b1d4c9a297629beacb66c0ef04070e9">OBAtom::IsPhosphateOxygen()</a>, <a class="el" href="classOpenBabel_1_1OBAtom.shtml#a6da4cfc5bbc2e4c9b358bccd5d97e51f">OBAtom::IsPolarHydrogen()</a>, <a class="el" href="classOpenBabel_1_1OBAtom.shtml#a76ecda2fd4bf9207310088f25f526ea8">OBAtom::IsSulfateOxygen()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#ab74a82552a9576514b189e2a265d5f5a">OBMol::NewPerceiveKekuleBonds()</a>.</p>
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<a class="anchor" id="ad8480b61159bc6cb861b17341dc2b29a"></a><!-- doxytag: member="OpenBabel::OBBond::GetParent" ref="ad8480b61159bc6cb861b17341dc2b29a" args="()" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a>* GetParent </td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>The enclosing <a class="el" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> for this bond, or NULL if none is defined. </dd></dl>
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<a class="anchor" id="a5a63a8b7f30958105ce72602da6715e9"></a><!-- doxytag: member="OpenBabel::OBBond::GetEquibLength" ref="a5a63a8b7f30958105ce72602da6715e9" args="() const " -->
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<td class="memname">double GetEquibLength </td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>The expected "equilibrium" length based on the covalent radii and bond order Length is given in Angstroms </dd></dl>
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<dl class="return"><dt><b>Returns:</b></dt><dd>The current length of this bond in Angstroms </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#a31d05972f7454e791641c4a7d0071d12">OBMol::ConnectTheDots()</a>, and <a class="el" href="classOpenBabel_1_1OBBuilder.shtml#a568e42fdfa07962a14761bb9875ee138">OBBuilder::CorrectStereoAtoms()</a>.</p>
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<a class="anchor" id="ae3aba2dee7140a159fb534747bb2dc7a"></a><!-- doxytag: member="OpenBabel::OBBond::GetNbrAtomIdx" ref="ae3aba2dee7140a159fb534747bb2dc7a" args="(OBAtom *ptr)" -->
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<td class="memname">unsigned int GetNbrAtomIdx </td>
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<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td>
<td class="paramname"><em>ptr</em></td><td>)</td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>The index to the neighboring atom of <code>ptr</code> (i.e., the end if <code>ptr</code> is the start) </dd></dl>
<dl class="warning"><dt><b>Warning:</b></dt><dd>If <code>ptr</code> is not part of the bond, the beginning atom index will always be returned </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#af74913b3d793c41d1f005afdba11da35">OBMol::ContigFragList()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#aa797df5bf72cb5e220e13171dd9c7d4a">OBMol::FindLargestFragment()</a>, <a class="el" href="namespaceOpenBabel.shtml#a0bc08c11af150479f14d23684fab908f">OpenBabel::FindRings()</a>, <a class="el" href="namespaceOpenBabel.shtml#a534fe2a629963b79ffbd499f461ca5df">OpenBabel::GetDFFVector()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#ac4260148aa21c7ada7d625bc0c6f2f7a">OBMol::GetGTDVector()</a>.</p>
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<a class="anchor" id="ac567d206e2ca785c9a6d9d46ee00bb45"></a><!-- doxytag: member="OpenBabel::OBBond::FindSmallestRing" ref="ac567d206e2ca785c9a6d9d46ee00bb45" args="() const " -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBRing.shtml">OBRing</a> * FindSmallestRing </td>
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<p>Find the smallest ring containing this bond (returns a NULL pointer if none exists) </p>
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<a class="anchor" id="a4ef863ca7ed29e266960966a66dc8fb8"></a><!-- doxytag: member="OpenBabel::OBBond::IsAromatic" ref="a4ef863ca7ed29e266960966a66dc8fb8" args="() const " -->
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<dl class="return"><dt><b>Returns:</b></dt><dd>Is the bond aromatic? (Note that the two atoms of the bond may be aromatic, but not the bond) </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBBuilder.shtml#af20dd57788f4898cd7377dffe63986fc">OBBuilder::Build()</a>, <a class="el" href="classOpenBabel_1_1OBSmartsMatcher.shtml#a6fa6bba6b6ce0fe1eb4a52a3116eca1f">OBSmartsMatcher::EvalBondExpr()</a>, and <a class="el" href="classOpenBabel_1_1OBQueryBond.shtml#aeae2e5cc4cded6921003fb5f3d7962d8">OBQueryBond::Matches()</a>.</p>
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<a class="anchor" id="aa17842bd610dc8b2ede2fe324738fe5b"></a><!-- doxytag: member="OpenBabel::OBBond::IsInRing" ref="aa17842bd610dc8b2ede2fe324738fe5b" args="() const " -->
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<dl class="return"><dt><b>Returns:</b></dt><dd>Is the bond part of a ring? </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBAtom.shtml#a4a027cbfb230638ae056ccd04b48fe8c">OBAtom::CountRingBonds()</a>, <a class="el" href="classOpenBabel_1_1OBSmartsMatcher.shtml#a6fa6bba6b6ce0fe1eb4a52a3116eca1f">OBSmartsMatcher::EvalBondExpr()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#ab74a82552a9576514b189e2a265d5f5a">OBMol::NewPerceiveKekuleBonds()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a1e9f06170626de367fba48ebbacd6f0e">OBMol::PerceiveKekuleBonds()</a>, <a class="el" href="classOpenBabel_1_1OBBuilder.shtml#ab97bb4c77a46265bdedaead1a6463ca7">OBBuilder::Swap()</a>, and <a class="el" href="classOpenBabel_1_1OBAromaticTyper.shtml#a68ba77b0a1443e9e7276e3e97e16893c">OBAromaticTyper::TraverseCycle()</a>.</p>
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<a class="anchor" id="a0919315f7a2fd68937c561186be76e44"></a><!-- doxytag: member="OpenBabel::OBBond::IsRotor" ref="a0919315f7a2fd68937c561186be76e44" args="()" -->
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<dl class="return"><dt><b>Returns:</b></dt><dd>Is the bond a rotatable bond? Currently, this function classifies any bond with at least one heavy atom, no sp-hybrid atoms (e.g., a triple bond somewhere) not in a ring as a potential rotor. No other bond typing is attempted. For more detailed rotor detection, check the <a class="el" href="classOpenBabel_1_1OBRotorList.shtml" title="Given an OBMol, set up a list of possibly rotatable torsions,.">OBRotorList</a> and <a class="el" href="classOpenBabel_1_1OBRotorRules.shtml" title="Database of default hybridization torsional rules and SMARTS-defined OBRotorRule objects.">OBRotorRules</a> classes </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#a4b7d18f81253efd82ca54e4a9c0aae65">OBMol::NumRotors()</a>.</p>
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<dl class="return"><dt><b>Returns:</b></dt><dd>Is the bond an amide link (i.e., between a carbonyl C and a N)? No distinction is made between primary, secondary, and tertiary amides. </dd></dl>
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<a class="anchor" id="a8d59ca837068a807d393dab30cf72775"></a><!-- doxytag: member="OpenBabel::OBBond::IsPrimaryAmide" ref="a8d59ca837068a807d393dab30cf72775" args="()" -->
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<dl class="return"><dt><b>Returns:</b></dt><dd>Is the bond a primary amide (i.e., between carbonyl C and a NH2)? In versions prior to 2.3, this function incorrectly identified secondary amides. </dd></dl>
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<dl class="return"><dt><b>Returns:</b></dt><dd>Is the bond a secondary amide (i.e., between a carbonyl C and a NH1)? In versions prior to 2.3, this function incorrectly identified tertiary amides. </dd></dl>
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<td class="memname">bool IsTertiaryAmide </td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>Is the bond a teriary amide (i.e., between a carbonyl C and a NH0)? This function is new since release 2.3. </dd></dl>
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<a class="anchor" id="a783023d0c499c732c067d566c90b67ae"></a><!-- doxytag: member="OpenBabel::OBBond::IsEster" ref="a783023d0c499c732c067d566c90b67ae" args="()" -->
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<dl class="return"><dt><b>Returns:</b></dt><dd>Is the bond an ester link (i.e., between a carbonyl C and an O)? </dd></dl>
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<a class="anchor" id="a0b3a46209d5f71fd8b5717a81dce7dd1"></a><!-- doxytag: member="OpenBabel::OBBond::IsCarbonyl" ref="a0b3a46209d5f71fd8b5717a81dce7dd1" args="()" -->
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<dl class="return"><dt><b>Returns:</b></dt><dd>Is the bond a carbonyl C=O? </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBBond.shtml#a86eb2acbb9c5811e645df18b8b0bacf7">OBBond::IsAmide()</a>, <a class="el" href="classOpenBabel_1_1OBBond.shtml#a783023d0c499c732c067d566c90b67ae">OBBond::IsEster()</a>, <a class="el" href="classOpenBabel_1_1OBBond.shtml#a8d59ca837068a807d393dab30cf72775">OBBond::IsPrimaryAmide()</a>, <a class="el" href="classOpenBabel_1_1OBBond.shtml#a38f8ea65888a454fa07b77cdd4aa41ca">OBBond::IsSecondaryAmide()</a>, and <a class="el" href="classOpenBabel_1_1OBBond.shtml#a771d7a8c76475f1e72a75e8330fac6d5">OBBond::IsTertiaryAmide()</a>.</p>
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<a class="anchor" id="aa7c514e18d5bbe2873dc223a02df526e"></a><!-- doxytag: member="OpenBabel::OBBond::IsSingle" ref="aa7c514e18d5bbe2873dc223a02df526e" args="()" -->
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<dl class="return"><dt><b>Returns:</b></dt><dd>Is the bond a single bond? </dd></dl>
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<a class="anchor" id="a66926118e966d8cdb17a6ae23f2e89f4"></a><!-- doxytag: member="OpenBabel::OBBond::IsDouble" ref="a66926118e966d8cdb17a6ae23f2e89f4" args="()" -->
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<dl class="return"><dt><b>Returns:</b></dt><dd>Is the bond is a double bond? </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#ab74a82552a9576514b189e2a265d5f5a">OBMol::NewPerceiveKekuleBonds()</a>.</p>
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<a class="anchor" id="ae763d876fdca6bb00dd7d97574c9c1d0"></a><!-- doxytag: member="OpenBabel::OBBond::IsTriple" ref="ae763d876fdca6bb00dd7d97574c9c1d0" args="()" -->
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<dl class="return"><dt><b>Returns:</b></dt><dd>Is the bond is a triple bond? </dd></dl>
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<a class="anchor" id="a3dcf63c2cdd597361fe1f140501fb4e7"></a><!-- doxytag: member="OpenBabel::OBBond::IsKSingle" ref="a3dcf63c2cdd597361fe1f140501fb4e7" args="()" -->
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<dl class="deprecated"><dt><b><a class="el" href="deprecated.shtml#_deprecated000023">Deprecated:</a></b></dt><dd>Use <a class="el" href="classOpenBabel_1_1OBBond.shtml#aa7c514e18d5bbe2873dc223a02df526e">IsSingle()</a> instead </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#a457c69b9a377efcbdb9e8be871f17fc2">OBMol::Kekulize()</a>.</p>
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<a class="anchor" id="a1293d36d6ef65f89892ed57092aeb157"></a><!-- doxytag: member="OpenBabel::OBBond::IsKDouble" ref="a1293d36d6ef65f89892ed57092aeb157" args="()" -->
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<dl class="deprecated"><dt><b><a class="el" href="deprecated.shtml#_deprecated000024">Deprecated:</a></b></dt><dd>Use <a class="el" href="classOpenBabel_1_1OBBond.shtml#a66926118e966d8cdb17a6ae23f2e89f4">IsDouble()</a> instead </dd></dl>
<p>Referenced by <a class="el" href="namespaceOpenBabel.shtml#ad87b019400c810f14603c6532435030b">OpenBabel::GetCurrentValence()</a>, <a class="el" href="classOpenBabel_1_1OBAtom.shtml#a566764b6577e8ba6a4959bd0f2e25076">OBAtom::KBOSum()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a457c69b9a377efcbdb9e8be871f17fc2">OBMol::Kekulize()</a>, and <a class="el" href="namespaceOpenBabel.shtml#a8e455dc2d94f2394a21dd76db3af8325">OpenBabel::ValenceSum()</a>.</p>
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<a class="anchor" id="ad2ccb49198384c9d22b47ac7d0c4de90"></a><!-- doxytag: member="OpenBabel::OBBond::IsKTriple" ref="ad2ccb49198384c9d22b47ac7d0c4de90" args="()" -->
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<dl class="deprecated"><dt><b><a class="el" href="deprecated.shtml#_deprecated000025">Deprecated:</a></b></dt><dd>Use <a class="el" href="classOpenBabel_1_1OBBond.shtml#ae763d876fdca6bb00dd7d97574c9c1d0">IsTriple()</a> instead </dd></dl>
<p>Referenced by <a class="el" href="namespaceOpenBabel.shtml#ad87b019400c810f14603c6532435030b">OpenBabel::GetCurrentValence()</a>, <a class="el" href="classOpenBabel_1_1OBAtom.shtml#a566764b6577e8ba6a4959bd0f2e25076">OBAtom::KBOSum()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a457c69b9a377efcbdb9e8be871f17fc2">OBMol::Kekulize()</a>.</p>
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<a class="anchor" id="ab91f9d866c216bcb3ffc5aa0774b5177"></a><!-- doxytag: member="OpenBabel::OBBond::IsClosure" ref="ab91f9d866c216bcb3ffc5aa0774b5177" args="()" -->
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<dl class="return"><dt><b>Returns:</b></dt><dd>Does this bond "close" a ring when walking the molecular graph? </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#a39a5ee36b2320d9191dac24acf90b03e">OBMol::FindLSSR()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#ad4e3eab0d027bd8e503d02e7261ca477">OBMol::FindSSSR()</a>, and <a class="el" href="classOpenBabel_1_1OBAromaticTyper.shtml#a0c70c9a0eec26db77fb26931fafab63b">OBAromaticTyper::SelectRootAtoms()</a>.</p>
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<a class="anchor" id="a1733c541422f1bec76b19733d5f6f046"></a><!-- doxytag: member="OpenBabel::OBBond::IsUp" ref="a1733c541422f1bec76b19733d5f6f046" args="()" -->
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<td><code> [inline]</code></td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>Whether this is the "upper" bond in a double bond cis/trans isomer (i.e., "/" in SMILES) </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBSmartsMatcher.shtml#a6fa6bba6b6ce0fe1eb4a52a3116eca1f">OBSmartsMatcher::EvalBondExpr()</a>.</p>
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<a class="anchor" id="a4ff4d4e51ec0a91f7b8174265de188e7"></a><!-- doxytag: member="OpenBabel::OBBond::IsDown" ref="a4ff4d4e51ec0a91f7b8174265de188e7" args="()" -->
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<td><code> [inline]</code></td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>Whether this is the "lower" bond in a double bond cis/trans isomer (i.e., "\" in SMILES) </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBSmartsMatcher.shtml#a6fa6bba6b6ce0fe1eb4a52a3116eca1f">OBSmartsMatcher::EvalBondExpr()</a>.</p>
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<a class="anchor" id="a70910881ff95404e96c9b40d33e0db76"></a><!-- doxytag: member="OpenBabel::OBBond::IsWedge" ref="a70910881ff95404e96c9b40d33e0db76" args="()" -->
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<td><code> [inline]</code></td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>Whether this bond is a "wedge" in 2D representations (i.e., goes in a positive Z direction from the beginning to end atoms) </dd></dl>
<p>Referenced by <a class="el" href="namespaceOpenBabel.shtml#ac8f591b34d70fd0063b836ddf6d8cdbc">OpenBabel::CalcSignedVolume()</a>, and <a class="el" href="classOpenBabel_1_1OBBuilder.shtml#ad0cefa50ad126c06c03bad33175ce2b4">OBBuilder::GetNewBondVector()</a>.</p>
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<a class="anchor" id="ab5e8e371f621ba037c843f6da7fe6bdb"></a><!-- doxytag: member="OpenBabel::OBBond::IsHash" ref="ab5e8e371f621ba037c843f6da7fe6bdb" args="()" -->
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<dl class="return"><dt><b>Returns:</b></dt><dd>Whether this bond is a "hash" in 2D representations (i.e., goes in a negative Z direction from the beginning to end atoms) </dd></dl>
<p>Referenced by <a class="el" href="namespaceOpenBabel.shtml#ac8f591b34d70fd0063b836ddf6d8cdbc">OpenBabel::CalcSignedVolume()</a>, and <a class="el" href="classOpenBabel_1_1OBBuilder.shtml#ad0cefa50ad126c06c03bad33175ce2b4">OBBuilder::GetNewBondVector()</a>.</p>
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<a class="anchor" id="ad5c6dd89356b7fdfffc9c72020fec0a4"></a><!-- doxytag: member="OpenBabel::OBBond::IsWedgeOrHash" ref="ad5c6dd89356b7fdfffc9c72020fec0a4" args="() const " -->
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<dl class="return"><dt><b>Returns:</b></dt><dd>True if this bond is either a wedge or hash. </dd></dl>
<dl class="note"><dt><b>Note:</b></dt><dd>: This is a seperate bond type </dd></dl>
<dl class="since"><dt><b>Since:</b></dt><dd>version 2.3 </dd></dl>
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<a class="anchor" id="a892ffd8f4ddd7adbe285b6bf7133aa7a"></a><!-- doxytag: member="OpenBabel::OBBond::IsCisOrTrans" ref="a892ffd8f4ddd7adbe285b6bf7133aa7a" args="() const " -->
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<dl class="return"><dt><b>Returns:</b></dt><dd>True if this bond is either a cis or trans. </dd></dl>
<dl class="since"><dt><b>Since:</b></dt><dd>version 2.3 </dd></dl>
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<a class="anchor" id="aed0dfa6939f68b337f13fbcf4e0f3da7"></a><!-- doxytag: member="OpenBabel::OBBond::IsDoubleBondGeometry" ref="aed0dfa6939f68b337f13fbcf4e0f3da7" args="()" -->
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<dl class="return"><dt><b>Returns:</b></dt><dd>whether the geometry around this bond "looks" unsaturated</dd></dl>
<p>This method checks if the geometry around this bond looks unsaturated by measuring the torsion angles formed by all connected atoms X-start=end-Y and checking that they are close to 0 or 180 degrees </p>
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<a class="anchor" id="ad12fd937da5f4b0c4562888252fe214b"></a><!-- doxytag: member="OpenBabel::OBBond::Clear" ref="ad12fd937da5f4b0c4562888252fe214b" args="()" -->
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<p>Clear any and all data associated with this object. </p>
<p>This method can be called by <a class="el" href="classOpenBabel_1_1OBConversion.shtml#a1204f9b613067a04ebfe881a58775918" title="Reads an object of a class derived from OBBase into pOb.">OBConversion::Read()</a> before reading data. Derived classes should be sure to call <a class="el" href="classOpenBabel_1_1OBBase.shtml#ad12fd937da5f4b0c4562888252fe214b" title="Clear any and all data associated with this object.">OBBase::Clear()</a> to remove inherited generic data.</p>
<dl class="return"><dt><b>Returns:</b></dt><dd>Whether the call was successful. </dd></dl>
<dl class="since"><dt><b>Since:</b></dt><dd>version 2.1. </dd></dl>
<p>Reimplemented in <a class="el" href="classOpenBabel_1_1OBMol.shtml#ad12fd937da5f4b0c4562888252fe214b">OBMol</a>, <a class="el" href="classOpenBabel_1_1OBAtom.shtml#ad12fd937da5f4b0c4562888252fe214b">OBAtom</a>, <a class="el" href="classOpenBabel_1_1OBReaction.shtml#ad12fd937da5f4b0c4562888252fe214b">OBReaction</a>, and <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ad12fd937da5f4b0c4562888252fe214b">OBResidue</a>.</p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ad12fd937da5f4b0c4562888252fe214b">OBResidue::Clear()</a>.</p>
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<a class="anchor" id="abdc8ffeb0749b563e1108a9ceaa0b394"></a><!-- doxytag: member="OpenBabel::OBBond::DoTransformations" ref="abdc8ffeb0749b563e1108a9ceaa0b394" args="(const std::map< std::string, std::string > *, OBConversion *)" -->
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<td class="memname">virtual <a class="el" href="classOpenBabel_1_1OBBase.shtml">OBBase</a>* DoTransformations </td>
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<p>Perform a set of transformations specified by the user</p>
<p>Typically these are program options to filter or modify an object For example, see <a class="el" href="classOpenBabel_1_1OBMol.shtml#a6b78f4cdf91366de39994ade8edc9775">OBMol::DoTransformations()</a> and <a class="el" href="classOpenBabel_1_1OBMol.shtml#ab72bba66cc9e40fb3b657a30d87bbe6d">OBMol::ClassDescription()</a> Base type does nothing </p>
<p>Reimplemented in <a class="el" href="classOpenBabel_1_1OBMol.shtml#a6b78f4cdf91366de39994ade8edc9775">OBMol</a>.</p>
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<dl class="return"><dt><b>Returns:</b></dt><dd>A list of descriptions of command-line options for <a class="el" href="classOpenBabel_1_1OBBase.shtml#abdc8ffeb0749b563e1108a9ceaa0b394">DoTransformations()</a> </dd></dl>
<p>Reimplemented in <a class="el" href="classOpenBabel_1_1OBMol.shtml#ab72bba66cc9e40fb3b657a30d87bbe6d">OBMol</a>, and <a class="el" href="classOpenBabel_1_1OBReaction.shtml#a6bb6ed5c064e3957d8dd03aba51e61f7">OBReaction</a>.</p>
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<a class="anchor" id="ab2f0cea1c162bbe8dd603528a3da5c87"></a><!-- doxytag: member="OpenBabel::OBBond::CastAndClear" ref="ab2f0cea1c162bbe8dd603528a3da5c87" args="(bool clear=true)" -->
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<td class="memname">T* CastAndClear </td>
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<td><code> [inline, inherited]</code></td>
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<p>By default clears the object. Called from ReadMolecule of most format classes. </p>
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<a class="anchor" id="a6726eb1601555e8e7d712c43416e6af7"></a><!-- doxytag: member="OpenBabel::OBBond::GetTitle" ref="a6726eb1601555e8e7d712c43416e6af7" args="(bool replaceNewlines=true) const " -->
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<p>Base type does nothing Made virtual around r3535 to simplify code which passes around OBBase*. </p>
<p>Reimplemented in <a class="el" href="classOpenBabel_1_1OBMol.shtml#a6f656d9b9241846d93d6bfbe2ee89818">OBMol</a>.</p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMoleculeFormat.shtml#a5800be99903abff0efbad8937f492bc4">OBMoleculeFormat::DoOutputOptions()</a>.</p>
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<td class="memname">virtual void SetTitle </td>
<td>(</td>
<td class="paramtype">const char * </td>
<td class="paramname"></td><td>)</td>
<td><code> [inline, virtual, inherited]</code></td>
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<p>Reimplemented in <a class="el" href="classOpenBabel_1_1OBMol.shtml#acfe3b729dc90c4c5e21684e3a60653af">OBMol</a>.</p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMoleculeFormat.shtml#a5800be99903abff0efbad8937f492bc4">OBMoleculeFormat::DoOutputOptions()</a>.</p>
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<a class="anchor" id="a86dd58fc1da5652d70e823fa77cc1637"></a><!-- doxytag: member="OpenBabel::OBBond::HasData" ref="a86dd58fc1da5652d70e823fa77cc1637" args="(const std::string &)" -->
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<td class="memname">bool HasData </td>
<td>(</td>
<td class="paramtype">const std::string & </td>
<td class="paramname"><em>s</em></td><td>)</td>
<td><code> [inherited]</code></td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>whether the generic attribute/value pair exists </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBDepict.shtml#a9ef29e99771a1932b2c28b34533a3e96">OBDepict::DrawMolecule()</a>, <a class="el" href="classOpenBabel_1_1OBForceField.shtml#aa41fd7cce6a9cf2e56ca603de7fbc507">OBForceField::GetAtomTypes()</a>, <a class="el" href="classOpenBabel_1_1OBForceField.shtml#ad2cdc7a2d0f83221e9536d391032c6ea">OBForceField::GetConformers()</a>, <a class="el" href="classOpenBabel_1_1OBForceField.shtml#a8be38bcae14834b6849d777e19885955">OBForceField::GetCoordinates()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#aa04bad1a38d0d3bff9930e332f460dc2">OBMol::GetEnergies()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a5ba177c97c9b16781c3e87833359730c">OBMol::GetEnergy()</a>, <a class="el" href="classOpenBabel_1_1OBForceField.shtml#a06280807851159ac893d3391400861d3">OBForceField::GetPartialCharges()</a>, <a class="el" href="classOpenBabel_1_1OBDescriptor.shtml#a4e794d96851deaad479e17b30928a3cd">OBDescriptor::MatchPairData()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a9d63c24cbe9dc1f6e82d58da2b67dafa">OBMol::operator=()</a>, <a class="el" href="classOpenBabel_1_1OBMoleculeFormat.shtml#a2a5208bfd803385534526eea570bf6b0">OBMoleculeFormat::ReadChemObjectImpl()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a22a1e9fe8d4ef1bebf8e9d9aa2cacc12">OBMol::SetEnergies()</a>.</p>
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<a class="anchor" id="a01b429ffcaf47cf265acd439ed2faca0"></a><!-- doxytag: member="OpenBabel::OBBond::HasData" ref="a01b429ffcaf47cf265acd439ed2faca0" args="(const char *)" -->
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<td class="memname">bool HasData </td>
<td>(</td>
<td class="paramtype">const char * </td>
<td class="paramname"><em>s</em></td><td>)</td>
<td><code> [inherited]</code></td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>whether the generic attribute/value pair exists </dd></dl>
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<a class="anchor" id="a6cb103f12f49d86132ece200000da830"></a><!-- doxytag: member="OpenBabel::OBBond::HasData" ref="a6cb103f12f49d86132ece200000da830" args="(const unsigned int type)" -->
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<td class="memname">bool HasData </td>
<td>(</td>
<td class="paramtype">const unsigned int </td>
<td class="paramname"><em>type</em></td><td>)</td>
<td><code> [inherited]</code></td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>whether the generic attribute/value pair exists, for a given <a class="el" href="namespaceOpenBabel_1_1OBGenericDataType.shtml" title="Classification of data stored via OBGenericData class and subclasses.">OBGenericDataType</a> </dd></dl>
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<a class="anchor" id="a797e5b4d20b6233062d2fdba78a08e06"></a><!-- doxytag: member="OpenBabel::OBBond::DeleteData" ref="a797e5b4d20b6233062d2fdba78a08e06" args="(unsigned int type)" -->
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<td class="memname">void DeleteData </td>
<td>(</td>
<td class="paramtype">unsigned int </td>
<td class="paramname"><em>type</em></td><td>)</td>
<td><code> [inherited]</code></td>
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<p>Delete any data matching the given <a class="el" href="namespaceOpenBabel_1_1OBGenericDataType.shtml" title="Classification of data stored via OBGenericData class and subclasses.">OBGenericDataType</a>. </p>
<p>Referenced by <a class="el" href="namespaceOpenBabel.shtml#a62d602f9ffb93ae1f37c2d3bbf010d77">OpenBabel::CanonicalLabels()</a>, <a class="el" href="classOpenBabel_1_1OBDescriptor.shtml#a1a089d9c827830b5a9a2e644b267e510">OBDescriptor::DeleteProperties()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#afa417798ba7c13bf75a7ab04f2803cdb">OBMol::RenumberAtoms()</a>.</p>
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<a class="anchor" id="ab586df65e3f115b69510820b34098ce9"></a><!-- doxytag: member="OpenBabel::OBBond::DeleteData" ref="ab586df65e3f115b69510820b34098ce9" args="(OBGenericData *)" -->
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<td class="memname">void DeleteData </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBGenericData.shtml">OBGenericData</a> * </td>
<td class="paramname"><em>gd</em></td><td>)</td>
<td><code> [inherited]</code></td>
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<p>Delete the given generic data from this object. </p>
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<a class="anchor" id="aaf61a3ecb8f2926aaf117299388d43c2"></a><!-- doxytag: member="OpenBabel::OBBond::DeleteData" ref="aaf61a3ecb8f2926aaf117299388d43c2" args="(std::vector< OBGenericData * > &)" -->
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<td class="memname">void DeleteData </td>
<td>(</td>
<td class="paramtype">std::vector< <a class="el" href="classOpenBabel_1_1OBGenericData.shtml">OBGenericData</a> * > & </td>
<td class="paramname"><em>vg</em></td><td>)</td>
<td><code> [inherited]</code></td>
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<div class="memdoc">
<p>Delete all of the given generic data from this object. </p>
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<a class="anchor" id="aa068a2a7b64d2ee73aedb8c6e3cf0c4c"></a><!-- doxytag: member="OpenBabel::OBBond::DeleteData" ref="aa068a2a7b64d2ee73aedb8c6e3cf0c4c" args="(const std::string &s)" -->
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<td class="memname">bool DeleteData </td>
<td>(</td>
<td class="paramtype">const std::string & </td>
<td class="paramname"><em>s</em></td><td>)</td>
<td><code> [inherited]</code></td>
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<p>Deletes the generic data with the specified attribute, returning false if not found. </p>
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<a class="anchor" id="adb6b0ec89bfea783825b3b466e4dbc00"></a><!-- doxytag: member="OpenBabel::OBBond::SetData" ref="adb6b0ec89bfea783825b3b466e4dbc00" args="(OBGenericData *d)" -->
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<td class="memname">void SetData </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBGenericData.shtml">OBGenericData</a> * </td>
<td class="paramname"><em>d</em></td><td>)</td>
<td><code> [inline, inherited]</code></td>
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<p>Adds a data object; does nothing if d==NULL. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBGastChrg.shtml#a1c145997cdde372b0d870cabc0aede0a">OBGastChrg::AssignPartialCharges()</a>, <a class="el" href="namespaceOpenBabel.shtml#ac8f591b34d70fd0063b836ddf6d8cdbc">OpenBabel::CalcSignedVolume()</a>, <a class="el" href="classOpenBabel_1_1AliasData.shtml#ae9370e865e83b4dfefbb8b6cb2c15535">AliasData::Expand()</a>, <a class="el" href="classOpenBabel_1_1OBForceField.shtml#aa41fd7cce6a9cf2e56ca603de7fbc507">OBForceField::GetAtomTypes()</a>, <a class="el" href="classOpenBabel_1_1OBForceField.shtml#ad2cdc7a2d0f83221e9536d391032c6ea">OBForceField::GetConformers()</a>, <a class="el" href="classOpenBabel_1_1OBForceField.shtml#a8be38bcae14834b6849d777e19885955">OBForceField::GetCoordinates()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#aa04bad1a38d0d3bff9930e332f460dc2">OBMol::GetEnergies()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a5ba177c97c9b16781c3e87833359730c">OBMol::GetEnergy()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#ad711b0ce04370b50be246e7b859d1f99">OBMol::GetNextFragment()</a>, <a class="el" href="classOpenBabel_1_1OBForceField.shtml#a06280807851159ac893d3391400861d3">OBForceField::GetPartialCharges()</a>, <a class="el" href="classOpenBabel_1_1OBMoleculeFormat.shtml#ae40f23c84fd00ee442effa0c543a43c3">OBMoleculeFormat::MakeCombinedMolecule()</a>, <a class="el" href="classOpenBabel_1_1OBDescriptor.shtml#a3a6e9ddee5b20a8911bc9f6e407d1abd">OBDescriptor::PredictAndSave()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a22a1e9fe8d4ef1bebf8e9d9aa2cacc12">OBMol::SetEnergies()</a>.</p>
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<a class="anchor" id="aa6f692332837387535e337413d0100de"></a><!-- doxytag: member="OpenBabel::OBBond::CloneData" ref="aa6f692332837387535e337413d0100de" args="(OBGenericData *d)" -->
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<td class="memname">void CloneData </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBGenericData.shtml">OBGenericData</a> * </td>
<td class="paramname"><em>d</em></td><td>)</td>
<td><code> [inherited]</code></td>
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<div class="memdoc">
<p>Adds a copy of a data object; does nothing if d == NULL </p>
<dl class="since"><dt><b>Since:</b></dt><dd>version 2.2 </dd></dl>
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<a class="anchor" id="a69c3286ed127949ba747afcc5b9a514a"></a><!-- doxytag: member="OpenBabel::OBBond::DataSize" ref="a69c3286ed127949ba747afcc5b9a514a" args="() const " -->
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<td class="memname">size_t DataSize </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td> const<code> [inline, inherited]</code></td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>the number of <a class="el" href="classOpenBabel_1_1OBGenericData.shtml" title="Base class for generic data.">OBGenericData</a> items attached to this molecule. </dd></dl>
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<a class="anchor" id="aee672d91b694547fb072fdaa8e03cfe9"></a><!-- doxytag: member="OpenBabel::OBBond::GetData" ref="aee672d91b694547fb072fdaa8e03cfe9" args="(const unsigned int type)" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBGenericData.shtml">OBGenericData</a> * GetData </td>
<td>(</td>
<td class="paramtype">const unsigned int </td>
<td class="paramname"><em>type</em></td><td>)</td>
<td><code> [inherited]</code></td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>the first matching data for a given type from <a class="el" href="namespaceOpenBabel_1_1OBGenericDataType.shtml" title="Classification of data stored via OBGenericData class and subclasses.">OBGenericDataType</a> or NULL if nothing matches </dd></dl>
<p>Referenced by <a class="el" href="namespaceOpenBabel.shtml#ac8f591b34d70fd0063b836ddf6d8cdbc">OpenBabel::CalcSignedVolume()</a>, <a class="el" href="namespaceOpenBabel.shtml#abefbf418290927a56b3d124d3cc646d7">OpenBabel::CorrectChirality()</a>, <a class="el" href="classOpenBabel_1_1OBDepict.shtml#a9ef29e99771a1932b2c28b34533a3e96">OBDepict::DrawMolecule()</a>, <a class="el" href="classOpenBabel_1_1AliasData.shtml#ae9370e865e83b4dfefbb8b6cb2c15535">AliasData::Expand()</a>, <a class="el" href="classOpenBabel_1_1OBDescriptor.shtml#a1d0907c6fab9cdb01ce11858eb5f0860">OBDescriptor::FilterCompare()</a>, <a class="el" href="namespaceOpenBabel.shtml#a394447ad37adaf40565f53d07f5eed17">OpenBabel::GetAtomSymClass()</a>, <a class="el" href="classOpenBabel_1_1OBForceField.shtml#aa41fd7cce6a9cf2e56ca603de7fbc507">OBForceField::GetAtomTypes()</a>, <a class="el" href="classOpenBabel_1_1OBForceField.shtml#ad2cdc7a2d0f83221e9536d391032c6ea">OBForceField::GetConformers()</a>, <a class="el" href="classOpenBabel_1_1OBForceField.shtml#a8be38bcae14834b6849d777e19885955">OBForceField::GetCoordinates()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#ad711b0ce04370b50be246e7b859d1f99">OBMol::GetNextFragment()</a>, <a class="el" href="classOpenBabel_1_1OBForceField.shtml#a06280807851159ac893d3391400861d3">OBForceField::GetPartialCharges()</a>, <a class="el" href="classOpenBabel_1_1OBDescriptor.shtml#a789fe3d5cae737f1caa28590fe29f460">OBDescriptor::GetValues()</a>, <a class="el" href="classOpenBabel_1_1OBMoleculeFormat.shtml#ae40f23c84fd00ee442effa0c543a43c3">OBMoleculeFormat::MakeCombinedMolecule()</a>, <a class="el" href="classOpenBabel_1_1OBMolAngleIter.shtml#a48b73b591ecad6e541b5ceedb6618715">OBMolAngleIter::OBMolAngleIter()</a>, <a class="el" href="classOpenBabel_1_1OBMolRingIter.shtml#a15547553c4072355819acbcf350dde77">OBMolRingIter::OBMolRingIter()</a>, <a class="el" href="classOpenBabel_1_1OBMolTorsionIter.shtml#a7746689f376b4b9f2fc6a103dc101d38">OBMolTorsionIter::OBMolTorsionIter()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a9d63c24cbe9dc1f6e82d58da2b67dafa">OBMol::operator=()</a>, and <a class="el" href="classOpenBabel_1_1OBDescriptor.shtml#a3a6e9ddee5b20a8911bc9f6e407d1abd">OBDescriptor::PredictAndSave()</a>.</p>
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<a class="anchor" id="a22f0eade8b5924eec28ad50f0ce2031f"></a><!-- doxytag: member="OpenBabel::OBBond::GetData" ref="a22f0eade8b5924eec28ad50f0ce2031f" args="(const std::string &)" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBGenericData.shtml">OBGenericData</a> * GetData </td>
<td>(</td>
<td class="paramtype">const std::string & </td>
<td class="paramname"><em>s</em></td><td>)</td>
<td><code> [inherited]</code></td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>any data matching the given attribute name or NULL if nothing matches</dd>
<dd>
the value given an attribute name </dd></dl>
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<a class="anchor" id="a483b277678a8ca48998742c80985fd0b"></a><!-- doxytag: member="OpenBabel::OBBond::GetData" ref="a483b277678a8ca48998742c80985fd0b" args="(const char *)" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBGenericData.shtml">OBGenericData</a> * GetData </td>
<td>(</td>
<td class="paramtype">const char * </td>
<td class="paramname"><em>s</em></td><td>)</td>
<td><code> [inherited]</code></td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>any data matching the given attribute name or NULL if nothing matches</dd>
<dd>
the value given an attribute name </dd></dl>
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<a class="anchor" id="a90a551ff0a0ed3fa58745dff0ecacdaa"></a><!-- doxytag: member="OpenBabel::OBBond::GetData" ref="a90a551ff0a0ed3fa58745dff0ecacdaa" args="()" -->
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<td class="memname">std::vector<<a class="el" href="classOpenBabel_1_1OBGenericData.shtml">OBGenericData</a>*>& GetData </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td><code> [inline, inherited]</code></td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>all data, suitable for iterating </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#aa04bad1a38d0d3bff9930e332f460dc2">OBMol::GetEnergies()</a>, <a class="el" href="classOpenBabel_1_1OBMol.shtml#a5ba177c97c9b16781c3e87833359730c">OBMol::GetEnergy()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a22a1e9fe8d4ef1bebf8e9d9aa2cacc12">OBMol::SetEnergies()</a>.</p>
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<a class="anchor" id="aa959146c3f7b458009dc04f61b5a2e7f"></a><!-- doxytag: member="OpenBabel::OBBond::GetData" ref="aa959146c3f7b458009dc04f61b5a2e7f" args="(DataOrigin source)" -->
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<td class="memname">std::vector< <a class="el" href="classOpenBabel_1_1OBGenericData.shtml">OBGenericData</a> * > GetData </td>
<td>(</td>
<td class="paramtype"><a class="el" href="namespaceOpenBabel.shtml#a87d90c5296e904e126b8520e1daacc14">DataOrigin</a> </td>
<td class="paramname"><em>source</em></td><td>)</td>
<td><code> [inherited]</code></td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>all data with a specific origin, suitable for iterating </dd></dl>
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<a class="anchor" id="afb56decc1b824c9fad980fc22e1d778c"></a><!-- doxytag: member="OpenBabel::OBBond::GetAllData" ref="afb56decc1b824c9fad980fc22e1d778c" args="(const unsigned int type)" -->
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<td class="memname">std::vector< <a class="el" href="classOpenBabel_1_1OBGenericData.shtml">OBGenericData</a> * > GetAllData </td>
<td>(</td>
<td class="paramtype">const unsigned int </td>
<td class="paramname"><em>type</em></td><td>)</td>
<td><code> [inherited]</code></td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>the all matching data for a given type from <a class="el" href="namespaceOpenBabel_1_1OBGenericDataType.shtml" title="Classification of data stored via OBGenericData class and subclasses.">OBGenericDataType</a> or an empty vector if nothing matches </dd></dl>
<dl class="since"><dt><b>Since:</b></dt><dd>version 2.2 </dd></dl>
<p>Referenced by <a class="el" href="namespaceOpenBabel.shtml#a62d602f9ffb93ae1f37c2d3bbf010d77">OpenBabel::CanonicalLabels()</a>, <a class="el" href="classOpenBabel_1_1OBBuilder.shtml#a568e42fdfa07962a14761bb9875ee138">OBBuilder::CorrectStereoAtoms()</a>, and <a class="el" href="classOpenBabel_1_1OBBuilder.shtml#a6898b04c792072e4ace54885e9ff7b10">OBBuilder::CorrectStereoBonds()</a>.</p>
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<a class="anchor" id="a15b47c65393d46fde62d1f0a19bcf9fa"></a><!-- doxytag: member="OpenBabel::OBBond::BeginData" ref="a15b47c65393d46fde62d1f0a19bcf9fa" args="()" -->
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<td class="memname"><a class="el" href="namespaceOpenBabel.shtml#ad5ca88aa35c43da1b791c7703ec8978d">OBDataIterator</a> BeginData </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td><code> [inline, inherited]</code></td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>An iterator pointing to the beginning of the data </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#ac92c32a100a07407535d5412d1a3b3ae">OBMol::AddBond()</a>, <a class="el" href="classOpenBabel_1_1OBAtom.shtml#af2ee969f23433f548e39a909547869c7">OBAtom::Duplicate()</a>, <a class="el" href="classOpenBabel_1_1OBMoleculeFormat.shtml#ae40f23c84fd00ee442effa0c543a43c3">OBMoleculeFormat::MakeCombinedMolecule()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a9d63c24cbe9dc1f6e82d58da2b67dafa">OBMol::operator=()</a>.</p>
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<a class="anchor" id="a117c836710dd3aaa8748509262a5c280"></a><!-- doxytag: member="OpenBabel::OBBond::EndData" ref="a117c836710dd3aaa8748509262a5c280" args="()" -->
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<td class="memname"><a class="el" href="namespaceOpenBabel.shtml#ad5ca88aa35c43da1b791c7703ec8978d">OBDataIterator</a> EndData </td>
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<td class="paramname"></td><td>)</td>
<td><code> [inline, inherited]</code></td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>An iterator pointing to the end of the data </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#ac92c32a100a07407535d5412d1a3b3ae">OBMol::AddBond()</a>, <a class="el" href="classOpenBabel_1_1OBAtom.shtml#af2ee969f23433f548e39a909547869c7">OBAtom::Duplicate()</a>, <a class="el" href="classOpenBabel_1_1OBMoleculeFormat.shtml#ae40f23c84fd00ee442effa0c543a43c3">OBMoleculeFormat::MakeCombinedMolecule()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a9d63c24cbe9dc1f6e82d58da2b67dafa">OBMol::operator=()</a>.</p>
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<hr/><h2>Member Data Documentation</h2>
<a class="anchor" id="a1219a011a5e0ec59c67a5a873d81986c"></a><!-- doxytag: member="OpenBabel::OBBond::_idx" ref="a1219a011a5e0ec59c67a5a873d81986c" args="" -->
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<td class="memname">unsigned int <a class="el" href="classOpenBabel_1_1OBBond.shtml#a1219a011a5e0ec59c67a5a873d81986c">_idx</a><code> [protected]</code></td>
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<p>Unique edge index used by <a class="el" href="classOpenBabel_1_1OBBond.shtml#a80892a7fdfc7180a85160279c1186952">GetIdx()</a> and <a class="el" href="classOpenBabel_1_1OBBond.shtml#ab994a975e39f5c62288f4f972b6f90c9" title="Set the internal bond index.">SetIdx()</a> </p>
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<a class="anchor" id="aa15238ffbdb1330727678c9d6553d6ba"></a><!-- doxytag: member="OpenBabel::OBBond::_parent" ref="aa15238ffbdb1330727678c9d6553d6ba" args="" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a>* <a class="el" href="classOpenBabel_1_1OBBond.shtml#aa15238ffbdb1330727678c9d6553d6ba">_parent</a><code> [protected]</code></td>
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<p>The molecule which contains me (if any) </p>
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<a class="anchor" id="a3a61f73b711933e11ee793bf8fc550e0"></a><!-- doxytag: member="OpenBabel::OBBond::_bgn" ref="a3a61f73b711933e11ee793bf8fc550e0" args="" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a>* <a class="el" href="classOpenBabel_1_1OBBond.shtml#a3a61f73b711933e11ee793bf8fc550e0">_bgn</a><code> [protected]</code></td>
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<p>I connect one node. </p>
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<a class="anchor" id="aa094fa86d6e276e37457b5f662d386e0"></a><!-- doxytag: member="OpenBabel::OBBond::_end" ref="aa094fa86d6e276e37457b5f662d386e0" args="" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a>* <a class="el" href="classOpenBabel_1_1OBBond.shtml#aa094fa86d6e276e37457b5f662d386e0">_end</a><code> [protected]</code></td>
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<p>to another node </p>
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<a class="anchor" id="a3db9d8d4a032ad98c3cc9139bff39a49"></a><!-- doxytag: member="OpenBabel::OBBond::_order" ref="a3db9d8d4a032ad98c3cc9139bff39a49" args="" -->
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<td class="memname">char <a class="el" href="classOpenBabel_1_1OBBond.shtml#a3db9d8d4a032ad98c3cc9139bff39a49">_order</a><code> [protected]</code></td>
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<p>Bond order (1, 2, 3, 5=aromatic) </p>
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<a class="anchor" id="aec57dcfb24a8b5496b6319fa1172fa5e"></a><!-- doxytag: member="OpenBabel::OBBond::_flags" ref="aec57dcfb24a8b5496b6319fa1172fa5e" args="" -->
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<td class="memname">unsigned short int <a class="el" href="classOpenBabel_1_1OBBond.shtml#aec57dcfb24a8b5496b6319fa1172fa5e">_flags</a><code> [protected]</code></td>
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<p>Any flags for this bond. </p>
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<a class="anchor" id="accc49a515c7a81154bd46a8ea8a16204"></a><!-- doxytag: member="OpenBabel::OBBond::_id" ref="accc49a515c7a81154bd46a8ea8a16204" args="" -->
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<td class="memname">unsigned long <a class="el" href="classOpenBabel_1_1OBBond.shtml#accc49a515c7a81154bd46a8ea8a16204">_id</a><code> [protected]</code></td>
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<p>unique id </p>
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<a class="anchor" id="a6368d7673f23186649b2969ade3661d7"></a><!-- doxytag: member="OpenBabel::OBBond::Visit" ref="a6368d7673f23186649b2969ade3661d7" args="" -->
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<td class="memname">bool <a class="el" href="classOpenBabel_1_1OBBond.shtml#a6368d7673f23186649b2969ade3661d7">Visit</a></td>
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<p>Whether this bond has been visited by a graph algorithm. </p>
<dl class="deprecated"><dt><b><a class="el" href="deprecated.shtml#_deprecated000017">Deprecated:</a></b></dt><dd>Use <a class="el" href="classOpenBabel_1_1OBBitVec.shtml" title="A speed-optimized vector of bits.">OBBitVec</a> objects instead to be fully thread-safe. </dd></dl>
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<a class="anchor" id="af7811cf8aadbf3b3477c560b0ef2f797"></a><!-- doxytag: member="OpenBabel::OBBond::_vdata" ref="af7811cf8aadbf3b3477c560b0ef2f797" args="" -->
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<td class="memname">std::vector<<a class="el" href="classOpenBabel_1_1OBGenericData.shtml">OBGenericData</a>*> <a class="el" href="classOpenBabel_1_1OBBase.shtml#af7811cf8aadbf3b3477c560b0ef2f797">_vdata</a><code> [protected, inherited]</code></td>
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<p>Custom data. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#aafa7e4623d4c3c0305b5523ca8a77e14">OBMol::OBMol()</a>.</p>
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<hr/>The documentation for this class was generated from the following files:<ul>
<li><a class="el" href="bond_8h_source.shtml">bond.h</a></li>
<li><a class="el" href="bond_8cpp.shtml">bond.cpp</a></li>
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