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<li class="navelem"><a class="el" href="namespaceOpenBabel.shtml">OpenBabel</a> </li>
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<a href="#pub-methods">Public Member Functions</a> |
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<!-- doxytag: class="OpenBabel::OBResidue" --><!-- doxytag: inherits="OpenBabel::OBBase" -->
<p><code>#include <<a class="el" href="residue_8h_source.shtml">openbabel/residue.h</a>></code></p>
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Inheritance diagram for OBResidue:</div>
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<p><a href="classOpenBabel_1_1OBResidue-members.shtml">List of all members.</a></p>
<table class="memberdecls">
<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_1OBResidue.shtml#a209fe98baf20de8f3a9fa0e18ab1a397">OBResidue</a> (void)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"> </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#ab1c75d4e3f23b57af05e7da7ff2a81f1">OBResidue</a> (const <a class="el" href="classOpenBabel_1_1OBResidue.shtml">OBResidue</a> &)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#aef348075604c0cede393f255546b1a17">~OBResidue</a> (void)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="classOpenBabel_1_1OBResidue.shtml">OBResidue</a> & </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#a19156f703dd34221b38ad4a787648771">operator=</a> (const <a class="el" href="classOpenBabel_1_1OBResidue.shtml">OBResidue</a> &)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#ad08955a5355b302e5054fb10239d4d40">AddAtom</a> (<a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> *atom)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#adcb2b5249a58b4d8f546c3216b86651c">InsertAtom</a> (<a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> *atom)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#af56cd8bd9860e5f011d802d88dc571c7">RemoveAtom</a> (<a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> *atom)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#ad12fd937da5f4b0c4562888252fe214b">Clear</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#a7cf274421c8b6705d6470aa7e57b41ab">SetName</a> (const std::string &resname)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#a85b5552b9b6d699aed667f4587b9e94b">SetNum</a> (const unsigned int resnum)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#a1d578b82c73df3d3add2d854473e6350">SetNum</a> (const std::string resnum)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#a035ecf9b12c0d62081d0a3e5a9d3c98c">SetChain</a> (const char chain)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#ac1cd4d44ddc8e40dad300a43d6288c53">SetChainNum</a> (const unsigned int chainnum)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#a1a0264682b159979a57ee478b19111c8">SetIdx</a> (const unsigned 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_1OBResidue.shtml#ad4945233e0066b2b6fbfbe0ed73ae7bc">SetAtomID</a> (<a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> *atom, const std::string &id)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#a52f53369a63eabccdc3ecf5f02b9d211">SetHetAtom</a> (<a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> *atom, bool hetatm)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#a18a42bad6c8fa5ee0a23cbd292cfe034">SetSerialNum</a> (<a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> *atom, unsigned int sernum)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::string </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#a2e96306d57a0b29618a90fd2f1eb5f31">GetName</a> (void) 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_1OBResidue.shtml#a817edbdbe14e2d1a2df56766fbf1e86e">GetNum</a> (void)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::string </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#a71456aeaa4af6240da0bc162ef15a7be">GetNumString</a> (void)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">unsigned int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#a8fe8033a10515ce4583973e1ae8dfd6d">GetNumAtoms</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">char </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#a79a18754e910a57089b83c0e4598bc99">GetChain</a> (void) 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_1OBResidue.shtml#a4d44b719e43894381c15f02c7b07c801">GetChainNum</a> (void) 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_1OBResidue.shtml#a2d5d0b2164b4af01e12ae914ebe49c5e">GetIdx</a> (void) 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_1OBResidue.shtml#abf8f05944ae2bf94463ef557fb2f6e97">GetResKey</a> (void) const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::vector< <a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * > </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#af55938feea9c6a504609111583dfdd2a">GetAtoms</a> (void) const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::vector< <a class="el" href="classOpenBabel_1_1OBBond.shtml">OBBond</a> * > </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#a55b3d11326ee365438d9c1cf97d0c51c">GetBonds</a> (bool exterior=true) const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::string </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#ad22f4f066b751f8d6c55f155d380f2bd">GetAtomID</a> (<a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> *atom) const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">unsigned </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#aa3450ea312e3177645be2aff9a63a4cc">GetSerialNum</a> (<a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> *atom) const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#a1bee4700366f0455cc64c8f8fe4986eb">GetAminoAcidProperty</a> (int) const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#a5af8c25998c59898195719eb90dcb226">GetAtomProperty</a> (<a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> *a, int) const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#a0bf504badd0f3f11d537ee9374e37098">GetResidueProperty</a> (int) const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#acbf3d5f13bc263f0957a70dedca072c8">IsHetAtom</a> (<a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> *atom) const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#afdd9827904836a3365af1af852fbe0f7">IsResidueType</a> (int) const </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">Iterator methods</div></td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="namespaceOpenBabel.shtml#aed11ccd81d7abaccbdf10486a5ae0402">OBAtomIterator</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#ae3b07b388e733d5a0e9ee9654a4411a1">BeginAtoms</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="namespaceOpenBabel.shtml#aed11ccd81d7abaccbdf10486a5ae0402">OBAtomIterator</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#a81afb84c73fe3e57e8edd5a472e175f6">EndAtoms</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_1OBResidue.shtml#a075ad65cbdba2504245591ad25df77ee">BeginAtom</a> (std::vector< <a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * >::iterator &i)</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_1OBResidue.shtml#af5eea31cca0592139ea68162f211d6b2">NextAtom</a> (std::vector< <a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * >::iterator &i)</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="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_1OBResidue.shtml#a1219a011a5e0ec59c67a5a873d81986c">_idx</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">char </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#abdc35302d8b2ddbbd0cb48de079527eb">_chain</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">unsigned int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#ad719c79a18fbf14911233bb6e6119370">_aakey</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">unsigned int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#aa09358b69ef09f768b7316011e53af22">_reskey</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::string </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#ad8397c5248306c4a2ea1aa0b79539cbb">_resnum</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::string </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#ae5b2a83968919b021e1189020fe3492a">_resname</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::vector< bool > </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#af48bc2090137ce8be5ab8b86125734b7">_hetatm</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::vector< std::string > </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#a520b293262a31a65c78c69b6177f871c">_atomid</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::vector< <a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * > </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#abfa0f02c4ad4146e7250fb38a89b9387">_atoms</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::vector< unsigned int > </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBResidue.shtml#a51fea0daea9bfeed01133d1a7376523a">_sernum</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>Residue information. </p>
<p>The residue information is drawn from PDB or MOL2 files (or similar), which track biomolecule information, and are stored in the <a class="el" href="classOpenBabel_1_1OBResidue.shtml" title="Residue information.">OBResidue</a> class. OBResidues are stored inside the <a class="el" href="classOpenBabel_1_1OBAtom.shtml" title="Atom class.">OBAtom</a> class and <a class="el" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> classes. The residue information for an atom can be requested in the following way: </p>
<div class="fragment"><pre class="fragment"> OBAtom *atom;
<a class="code" href="classOpenBabel_1_1OBResidue.shtml#a209fe98baf20de8f3a9fa0e18ab1a397" title="Constructor.">OBResidue</a> *r;
atom = mol.GetAtom(1);
r = atom->GetResidue();
</pre></div><p> The residue information for a molecule can be manipulated too: </p>
<div class="fragment"><pre class="fragment"> cout << <span class="stringliteral">"This molecule has "</span> << mol.NumResidues() << <span class="stringliteral">" residues."</span> << endl;
<a class="code" href="classOpenBabel_1_1OBResidue.shtml#a209fe98baf20de8f3a9fa0e18ab1a397" title="Constructor.">OBResidue</a> *r;
r = mol.GetResidue(1);
</pre></div> </div><hr/><h2>Constructor & Destructor Documentation</h2>
<a class="anchor" id="a209fe98baf20de8f3a9fa0e18ab1a397"></a><!-- doxytag: member="OpenBabel::OBResidue::OBResidue" ref="a209fe98baf20de8f3a9fa0e18ab1a397" args="(void)" -->
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<p>Constructor. </p>
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBResidue.shtml">OBResidue</a> </td>
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<td class="paramtype">const <a class="el" href="classOpenBabel_1_1OBResidue.shtml">OBResidue</a> & </td>
<td class="paramname"><em>src</em></td><td>)</td>
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<p>Copy constructor. </p>
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<a class="anchor" id="aef348075604c0cede393f255546b1a17"></a><!-- doxytag: member="OpenBabel::OBResidue::~OBResidue" ref="aef348075604c0cede393f255546b1a17" args="(void)" -->
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<td class="memname">~<a class="el" href="classOpenBabel_1_1OBResidue.shtml">OBResidue</a> </td>
<td>(</td>
<td class="paramtype">void </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="a19156f703dd34221b38ad4a787648771"></a><!-- doxytag: member="OpenBabel::OBResidue::operator=" ref="a19156f703dd34221b38ad4a787648771" args="(const OBResidue &)" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBResidue.shtml">OBResidue</a> & operator= </td>
<td>(</td>
<td class="paramtype">const <a class="el" href="classOpenBabel_1_1OBResidue.shtml">OBResidue</a> & </td>
<td class="paramname"><em>src</em></td><td>)</td>
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<a class="anchor" id="ad08955a5355b302e5054fb10239d4d40"></a><!-- doxytag: member="OpenBabel::OBResidue::AddAtom" ref="ad08955a5355b302e5054fb10239d4d40" args="(OBAtom *atom)" -->
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<td class="memname">void AddAtom </td>
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<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td>
<td class="paramname"><em>atom</em></td><td>)</td>
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<p>Add <code>atom</code> to this residue. Updates the atom via <a class="el" href="classOpenBabel_1_1OBAtom.shtml#ade786f15ee67979fbb9c48970b22e184" title="Attach an OBResidue res as containing this atom.">OBAtom::SetResidue()</a> </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#ad3bab31bf64ff6cb18f6ee259b3b8c11">OBMol::AddHydrogens()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#adcb2b5249a58b4d8f546c3216b86651c">OBResidue::InsertAtom()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a9d63c24cbe9dc1f6e82d58da2b67dafa">OBMol::operator=()</a>.</p>
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<td class="memname">void InsertAtom </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td>
<td class="paramname"><em>atom</em></td><td>)</td>
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<p>Add <code>atom</code> to this residue. Updates the atom via <a class="el" href="classOpenBabel_1_1OBAtom.shtml#ade786f15ee67979fbb9c48970b22e184" title="Attach an OBResidue res as containing this atom.">OBAtom::SetResidue()</a> </p>
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<td class="memname">void RemoveAtom </td>
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<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td>
<td class="paramname"><em>atom</em></td><td>)</td>
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<p>Remove <code>atom</code> from this residue and update the atom. </p>
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<td class="memname">bool Clear </td>
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<p>Clear any and all data associated with this residue. Updates all atoms included in the residue, as well as calling <a class="el" href="classOpenBabel_1_1OBBase.shtml#ad12fd937da5f4b0c4562888252fe214b" title="Clear any and all data associated with this object.">OBBase::Clear()</a> for any generic data. </p>
<dl class="return"><dt><b>Returns:</b></dt><dd>Whether the call was successful. </dd></dl>
<p>Reimplemented from <a class="el" href="classOpenBabel_1_1OBBase.shtml#ad12fd937da5f4b0c4562888252fe214b">OBBase</a>.</p>
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<a class="anchor" id="a7cf274421c8b6705d6470aa7e57b41ab"></a><!-- doxytag: member="OpenBabel::OBResidue::SetName" ref="a7cf274421c8b6705d6470aa7e57b41ab" args="(const std::string &resname)" -->
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<td class="memname">void SetName </td>
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<p>Set the name of this residue (e.g., "ALA"). Use 3-char PDB standard names. <a href="http://www.rcsb.org/pdb/file_formats/pdb/pdbguide2.2/part_79.html">http://www.rcsb.org/pdb/file_formats/pdb/pdbguide2.2/part_79.html</a> MODRES records for modified residues: <a href="http://www.rcsb.org/pdb/file_formats/pdb/pdbguide2.2/part_36.html.">http://www.rcsb.org/pdb/file_formats/pdb/pdbguide2.2/part_36.html.</a> </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#a9d63c24cbe9dc1f6e82d58da2b67dafa">OBMol::operator=()</a>.</p>
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<td class="memname">void SetNum </td>
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<p>Set the residue number (in the sequence) </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#a9d63c24cbe9dc1f6e82d58da2b67dafa">OBMol::operator=()</a>.</p>
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<td class="memname">void SetNum </td>
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<td class="paramname"><em>resnum</em></td><td>)</td>
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<td class="memname">void SetChain </td>
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<p>Set the chain ID for this residue. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#a9d63c24cbe9dc1f6e82d58da2b67dafa">OBMol::operator=()</a>.</p>
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<td class="memname">void SetChainNum </td>
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<td class="paramname"><em>chainnum</em></td><td>)</td>
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<p>Set the chain number for this residue. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#a9d63c24cbe9dc1f6e82d58da2b67dafa">OBMol::operator=()</a>.</p>
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<td class="memname">void SetIdx </td>
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<td class="paramtype">const unsigned int </td>
<td class="paramname"><em>idx</em></td><td>)</td>
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<p>Set the internal index of this residue in the parent <a class="el" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a>. Intended mostly for internal use </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#ad656115fdd6749ef7ad8394ee687f375">OBMol::AddResidue()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a7662758d1fe46ab3a3392b1970c6a656">OBMol::NewResidue()</a>.</p>
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<td class="memname">void SetAtomID </td>
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<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td>
<td class="paramname"><em>atom</em>, </td>
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<p>Set the character code ID for an ATOM record for the supplied atom This does nothing if the supplied atom is not found in the residue </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#ad3bab31bf64ff6cb18f6ee259b3b8c11">OBMol::AddHydrogens()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a9d63c24cbe9dc1f6e82d58da2b67dafa">OBMol::operator=()</a>.</p>
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<td class="memname">void SetHetAtom </td>
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<td class="paramname"><em>atom</em>, </td>
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<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#a9d63c24cbe9dc1f6e82d58da2b67dafa">OBMol::operator=()</a>.</p>
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<td class="memname">void SetSerialNum </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td>
<td class="paramname"><em>atom</em>, </td>
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<p>Set the atomic serial number for a given atom (see <a class="el" href="classOpenBabel_1_1OBSerialNums.shtml" title="Defines a map between serial numbers (e.g., in a PDB file) and OBAtom objects inside a molecule...">OBSerialNums</a>) </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#a9d63c24cbe9dc1f6e82d58da2b67dafa">OBMol::operator=()</a>.</p>
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<td> const</td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>The residue name </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBResidueData.shtml#a61ad927515ed6a722fd90d3610759197">OBResidueData::AssignBonds()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a9d63c24cbe9dc1f6e82d58da2b67dafa">OBMol::operator=()</a>.</p>
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<td class="memname">unsigned int GetNum </td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>The residue number (in the sequence) </dd></dl>
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<p>Referenced by <a class="el" href="classOpenBabel_1_1OBResidueData.shtml#a61ad927515ed6a722fd90d3610759197">OBResidueData::AssignBonds()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a9d63c24cbe9dc1f6e82d58da2b67dafa">OBMol::operator=()</a>.</p>
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<td class="memname">unsigned int GetNumAtoms </td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>The number of atoms in this residue </dd></dl>
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<dl class="return"><dt><b>Returns:</b></dt><dd>The ID of the chain which includes this residue </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBResidueData.shtml#a61ad927515ed6a722fd90d3610759197">OBResidueData::AssignBonds()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a9d63c24cbe9dc1f6e82d58da2b67dafa">OBMol::operator=()</a>.</p>
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<dl class="return"><dt><b>Returns:</b></dt><dd>The number of the chain which includes this residue </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#a9d63c24cbe9dc1f6e82d58da2b67dafa">OBMol::operator=()</a>.</p>
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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 internal index of this residue in the parent <a class="el" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#a202a80d2d05f526fa5186dfb797558d6">OBMol::DeleteResidue()</a>.</p>
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<td> const</td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>The residue key (i.e., an entry in the <a class="el" href="namespaceOpenBabel_1_1OBResidueIndex.shtml" title="Residue names (index into Residue[] array)">OBResidueIndex</a> namespace) </dd></dl>
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<a class="anchor" id="af55938feea9c6a504609111583dfdd2a"></a><!-- doxytag: member="OpenBabel::OBResidue::GetAtoms" ref="af55938feea9c6a504609111583dfdd2a" args="(void) const " -->
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<td class="memname">vector< <a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * > GetAtoms </td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>a vector of all atoms in this residue </dd></dl>
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<td class="memname">vector< <a class="el" href="classOpenBabel_1_1OBBond.shtml">OBBond</a> * > GetBonds </td>
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<td class="paramtype">bool </td>
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<td> const</td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>all bonds in this residue. <code>exterior</code> includes bonds to atoms outside this residue (default is true) </dd></dl>
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<a class="anchor" id="ad22f4f066b751f8d6c55f155d380f2bd"></a><!-- doxytag: member="OpenBabel::OBResidue::GetAtomID" ref="ad22f4f066b751f8d6c55f155d380f2bd" args="(OBAtom *atom) const " -->
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<td class="memname">string GetAtomID </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td>
<td class="paramname"><em>atom</em></td><td>)</td>
<td> const</td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>the atom ID (character code) for the supplied atom or "" if the atom is not found in this residue </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBResidueData.shtml#a61ad927515ed6a722fd90d3610759197">OBResidueData::AssignBonds()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a5af8c25998c59898195719eb90dcb226">OBResidue::GetAtomProperty()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a9d63c24cbe9dc1f6e82d58da2b67dafa">OBMol::operator=()</a>.</p>
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<a class="anchor" id="aa3450ea312e3177645be2aff9a63a4cc"></a><!-- doxytag: member="OpenBabel::OBResidue::GetSerialNum" ref="aa3450ea312e3177645be2aff9a63a4cc" args="(OBAtom *atom) const " -->
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<td class="memname">unsigned int GetSerialNum </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td>
<td class="paramname"><em>atom</em></td><td>)</td>
<td> const</td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>the serial number of the supplied atom (uses <a class="el" href="classOpenBabel_1_1OBSerialNums.shtml" title="Defines a map between serial numbers (e.g., in a PDB file) and OBAtom objects inside a molecule...">OBSerialNums</a>) </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#a9d63c24cbe9dc1f6e82d58da2b67dafa">OBMol::operator=()</a>.</p>
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<td class="memname">bool GetAminoAcidProperty </td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>Whether this residue has the supplied amino acid property defined from the <a class="el" href="namespaceOpenBabel_1_1OBAminoAcidProperty.shtml" title="Residue property definitions.">OBAminoAcidProperty</a> namespace </dd></dl>
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<td class="memname">bool GetAtomProperty </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td>
<td class="paramname"><em>a</em>, </td>
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<td class="paramname"><em>property</em> </td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>Whether atom <code>a</code> has the supplied residue atom property defined from the <a class="el" href="namespaceOpenBabel_1_1OBResidueAtomProperty.shtml" title="Residue atom properties.">OBResidueAtomProperty</a> namespace </dd></dl>
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<td class="memname">bool GetResidueProperty </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"><em>property</em></td><td>)</td>
<td> const</td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>Whether this residue has the supplied property defined from the <a class="el" href="namespaceOpenBabel_1_1OBResidueProperty.shtml" title="Residue types.">OBResidueProperty</a> namespace </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a5af8c25998c59898195719eb90dcb226">OBResidue::GetAtomProperty()</a>.</p>
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<td class="memname">bool IsHetAtom </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td>
<td class="paramname"><em>atom</em></td><td>)</td>
<td> const</td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>If the given atom is a HETATM record </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a5af8c25998c59898195719eb90dcb226">OBResidue::GetAtomProperty()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a9d63c24cbe9dc1f6e82d58da2b67dafa">OBMol::operator=()</a>.</p>
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<td class="memname">bool IsResidueType </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"><em>restype</em></td><td>)</td>
<td> const</td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>If this residue matches the supplied <code>restype</code> Set by <a class="el" href="namespaceOpenBabel.shtml#a91a8965770cf999c120602edb0c09bcd">SetResidueKeys()</a> </dd></dl>
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<td class="memname"><a class="el" href="namespaceOpenBabel.shtml#aed11ccd81d7abaccbdf10486a5ae0402">OBAtomIterator</a> BeginAtoms </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td><code> [inline]</code></td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>An iterator to the beginning of the atom list in this residue </dd></dl>
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<td class="memname"><a class="el" href="namespaceOpenBabel.shtml#aed11ccd81d7abaccbdf10486a5ae0402">OBAtomIterator</a> EndAtoms </td>
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<td class="paramname"></td><td>)</td>
<td><code> [inline]</code></td>
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<dl class="return"><dt><b>Returns:</b></dt><dd>An iterator to the end of the atom list in this residue </dd></dl>
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<a class="anchor" id="a075ad65cbdba2504245591ad25df77ee"></a><!-- doxytag: member="OpenBabel::OBResidue::BeginAtom" ref="a075ad65cbdba2504245591ad25df77ee" args="(std::vector< OBAtom * >::iterator &i)" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * BeginAtom </td>
<td>(</td>
<td class="paramtype">std::vector< <a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * >::iterator & </td>
<td class="paramname"><em>i</em></td><td>)</td>
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<p>Set the iterator <code>i</code> to the beginning of the atom list in this residue </p>
<dl class="return"><dt><b>Returns:</b></dt><dd>The first atom (or NULL if none exist) </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBMol.shtml#a9d63c24cbe9dc1f6e82d58da2b67dafa">OBMol::operator=()</a>.</p>
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<a class="anchor" id="af5eea31cca0592139ea68162f211d6b2"></a><!-- doxytag: member="OpenBabel::OBResidue::NextAtom" ref="af5eea31cca0592139ea68162f211d6b2" args="(std::vector< OBAtom * >::iterator &i)" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * NextAtom </td>
<td>(</td>
<td class="paramtype">std::vector< <a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * >::iterator & </td>
<td class="paramname"><em>i</em></td><td>)</td>
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<p>Increment the iterator <code>i</code> </p>
<dl class="return"><dt><b>Returns:</b></dt><dd>The next atom (or NULL if none exist) </dd></dl>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBResidueAtomIter.shtml#add4575e56919bdb15840087bc98b74d5">OBResidueAtomIter::operator++()</a>, and <a class="el" href="classOpenBabel_1_1OBMol.shtml#a9d63c24cbe9dc1f6e82d58da2b67dafa">OBMol::operator=()</a>.</p>
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<a class="anchor" id="abdc8ffeb0749b563e1108a9ceaa0b394"></a><!-- doxytag: member="OpenBabel::OBResidue::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>
<td>(</td>
<td class="paramtype">const std::map< std::string, std::string > * </td>
<td class="paramname">, </td>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBConversion.shtml">OBConversion</a> * </td>
<td class="paramname"> </td>
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<td>)</td>
<td></td><td><code> [inline, virtual, inherited]</code></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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<td class="memname">static const char* ClassDescription </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td><code> [inline, static, inherited]</code></td>
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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::OBResidue::CastAndClear" ref="ab2f0cea1c162bbe8dd603528a3da5c87" args="(bool clear=true)" -->
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<td class="memname">T* CastAndClear </td>
<td>(</td>
<td class="paramtype">bool </td>
<td class="paramname"><em>clear</em> = <code>true</code></td><td>)</td>
<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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<td class="memname">virtual const char* GetTitle </td>
<td>(</td>
<td class="paramtype">bool </td>
<td class="paramname"><em>replaceNewlines</em> = <code>true</code></td><td>)</td>
<td> const<code> [inline, virtual, inherited]</code></td>
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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>
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<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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<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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<td>(</td>
<td class="paramtype">const char * </td>
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<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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<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::OBResidue::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::OBResidue::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::OBResidue::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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<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::OBResidue::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::OBResidue::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::OBResidue::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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<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::OBResidue::DataSize" ref="a69c3286ed127949ba747afcc5b9a514a" args="() const " -->
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<td class="memname">size_t DataSize </td>
<td>(</td>
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<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::OBResidue::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::OBResidue::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::OBResidue::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::OBResidue::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::OBResidue::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::OBResidue::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::OBResidue::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::OBResidue::EndData" ref="a117c836710dd3aaa8748509262a5c280" args="()" -->
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<td class="memname"><a class="el" href="namespaceOpenBabel.shtml#ad5ca88aa35c43da1b791c7703ec8978d">OBDataIterator</a> EndData </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 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::OBResidue::_idx" ref="a1219a011a5e0ec59c67a5a873d81986c" args="" -->
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<td class="memname">unsigned int <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a1219a011a5e0ec59c67a5a873d81986c">_idx</a><code> [protected]</code></td>
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<p>Residue index (i.e., internal index in an <a class="el" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a>) </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ad12fd937da5f4b0c4562888252fe214b">OBResidue::Clear()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a2d5d0b2164b4af01e12ae914ebe49c5e">OBResidue::GetIdx()</a>, and <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a1a0264682b159979a57ee478b19111c8">OBResidue::SetIdx()</a>.</p>
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<a class="anchor" id="abdc35302d8b2ddbbd0cb48de079527eb"></a><!-- doxytag: member="OpenBabel::OBResidue::_chain" ref="abdc35302d8b2ddbbd0cb48de079527eb" args="" -->
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<td class="memname">char <a class="el" href="classOpenBabel_1_1OBResidue.shtml#abdc35302d8b2ddbbd0cb48de079527eb">_chain</a><code> [protected]</code></td>
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<p>Chain ID. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ad12fd937da5f4b0c4562888252fe214b">OBResidue::Clear()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a79a18754e910a57089b83c0e4598bc99">OBResidue::GetChain()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a4d44b719e43894381c15f02c7b07c801">OBResidue::GetChainNum()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ab1c75d4e3f23b57af05e7da7ff2a81f1">OBResidue::OBResidue()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a19156f703dd34221b38ad4a787648771">OBResidue::operator=()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a035ecf9b12c0d62081d0a3e5a9d3c98c">OBResidue::SetChain()</a>, and <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ac1cd4d44ddc8e40dad300a43d6288c53">OBResidue::SetChainNum()</a>.</p>
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<a class="anchor" id="ad719c79a18fbf14911233bb6e6119370"></a><!-- doxytag: member="OpenBabel::OBResidue::_aakey" ref="ad719c79a18fbf14911233bb6e6119370" args="" -->
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<td class="memname">unsigned int <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ad719c79a18fbf14911233bb6e6119370">_aakey</a><code> [protected]</code></td>
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<p>Amino Acid key ID -- see <a class="el" href="namespaceOpenBabel.shtml#a91a8965770cf999c120602edb0c09bcd">SetResidueKeys()</a> </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ad12fd937da5f4b0c4562888252fe214b">OBResidue::Clear()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a1bee4700366f0455cc64c8f8fe4986eb">OBResidue::GetAminoAcidProperty()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ab1c75d4e3f23b57af05e7da7ff2a81f1">OBResidue::OBResidue()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a19156f703dd34221b38ad4a787648771">OBResidue::operator=()</a>, and <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a7cf274421c8b6705d6470aa7e57b41ab">OBResidue::SetName()</a>.</p>
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<a class="anchor" id="aa09358b69ef09f768b7316011e53af22"></a><!-- doxytag: member="OpenBabel::OBResidue::_reskey" ref="aa09358b69ef09f768b7316011e53af22" args="" -->
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<td class="memname">unsigned int <a class="el" href="classOpenBabel_1_1OBResidue.shtml#aa09358b69ef09f768b7316011e53af22">_reskey</a><code> [protected]</code></td>
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<p>Residue key ID -- see <a class="el" href="namespaceOpenBabel.shtml#a91a8965770cf999c120602edb0c09bcd">SetResidueKeys()</a> </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ad12fd937da5f4b0c4562888252fe214b">OBResidue::Clear()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a0bf504badd0f3f11d537ee9374e37098">OBResidue::GetResidueProperty()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#abf8f05944ae2bf94463ef557fb2f6e97">OBResidue::GetResKey()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#afdd9827904836a3365af1af852fbe0f7">OBResidue::IsResidueType()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ab1c75d4e3f23b57af05e7da7ff2a81f1">OBResidue::OBResidue()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a19156f703dd34221b38ad4a787648771">OBResidue::operator=()</a>, and <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a7cf274421c8b6705d6470aa7e57b41ab">OBResidue::SetName()</a>.</p>
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<a class="anchor" id="ad8397c5248306c4a2ea1aa0b79539cbb"></a><!-- doxytag: member="OpenBabel::OBResidue::_resnum" ref="ad8397c5248306c4a2ea1aa0b79539cbb" args="" -->
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<td class="memname">std::string <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ad8397c5248306c4a2ea1aa0b79539cbb">_resnum</a><code> [protected]</code></td>
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<p>Residue number (i.e., in file) 23, 1B, etc. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ad12fd937da5f4b0c4562888252fe214b">OBResidue::Clear()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a817edbdbe14e2d1a2df56766fbf1e86e">OBResidue::GetNum()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a71456aeaa4af6240da0bc162ef15a7be">OBResidue::GetNumString()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ab1c75d4e3f23b57af05e7da7ff2a81f1">OBResidue::OBResidue()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a19156f703dd34221b38ad4a787648771">OBResidue::operator=()</a>, and <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a85b5552b9b6d699aed667f4587b9e94b">OBResidue::SetNum()</a>.</p>
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<a class="anchor" id="ae5b2a83968919b021e1189020fe3492a"></a><!-- doxytag: member="OpenBabel::OBResidue::_resname" ref="ae5b2a83968919b021e1189020fe3492a" args="" -->
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<td class="memname">std::string <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ae5b2a83968919b021e1189020fe3492a">_resname</a><code> [protected]</code></td>
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<p>Residue text name. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ad12fd937da5f4b0c4562888252fe214b">OBResidue::Clear()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a2e96306d57a0b29618a90fd2f1eb5f31">OBResidue::GetName()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ab1c75d4e3f23b57af05e7da7ff2a81f1">OBResidue::OBResidue()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a19156f703dd34221b38ad4a787648771">OBResidue::operator=()</a>, and <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a7cf274421c8b6705d6470aa7e57b41ab">OBResidue::SetName()</a>.</p>
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<a class="anchor" id="af48bc2090137ce8be5ab8b86125734b7"></a><!-- doxytag: member="OpenBabel::OBResidue::_hetatm" ref="af48bc2090137ce8be5ab8b86125734b7" args="" -->
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<td class="memname">std::vector<bool> <a class="el" href="classOpenBabel_1_1OBResidue.shtml#af48bc2090137ce8be5ab8b86125734b7">_hetatm</a><code> [protected]</code></td>
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<p>Is a given atom a HETAM. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ad08955a5355b302e5054fb10239d4d40">OBResidue::AddAtom()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ad12fd937da5f4b0c4562888252fe214b">OBResidue::Clear()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#acbf3d5f13bc263f0957a70dedca072c8">OBResidue::IsHetAtom()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ab1c75d4e3f23b57af05e7da7ff2a81f1">OBResidue::OBResidue()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a19156f703dd34221b38ad4a787648771">OBResidue::operator=()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#af56cd8bd9860e5f011d802d88dc571c7">OBResidue::RemoveAtom()</a>, and <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a52f53369a63eabccdc3ecf5f02b9d211">OBResidue::SetHetAtom()</a>.</p>
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<a class="anchor" id="a520b293262a31a65c78c69b6177f871c"></a><!-- doxytag: member="OpenBabel::OBResidue::_atomid" ref="a520b293262a31a65c78c69b6177f871c" args="" -->
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<td class="memname">std::vector<std::string> <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a520b293262a31a65c78c69b6177f871c">_atomid</a><code> [protected]</code></td>
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<p>Residue atom text IDs. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ad08955a5355b302e5054fb10239d4d40">OBResidue::AddAtom()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ad12fd937da5f4b0c4562888252fe214b">OBResidue::Clear()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ad22f4f066b751f8d6c55f155d380f2bd">OBResidue::GetAtomID()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ab1c75d4e3f23b57af05e7da7ff2a81f1">OBResidue::OBResidue()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a19156f703dd34221b38ad4a787648771">OBResidue::operator=()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#af56cd8bd9860e5f011d802d88dc571c7">OBResidue::RemoveAtom()</a>, and <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ad4945233e0066b2b6fbfbe0ed73ae7bc">OBResidue::SetAtomID()</a>.</p>
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<a class="anchor" id="abfa0f02c4ad4146e7250fb38a89b9387"></a><!-- doxytag: member="OpenBabel::OBResidue::_atoms" ref="abfa0f02c4ad4146e7250fb38a89b9387" args="" -->
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<td class="memname">std::vector<<a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a>*> <a class="el" href="classOpenBabel_1_1OBResidue.shtml#abfa0f02c4ad4146e7250fb38a89b9387">_atoms</a><code> [protected]</code></td>
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<p>List of <a class="el" href="classOpenBabel_1_1OBAtom.shtml" title="Atom class.">OBAtom</a> in this residue. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ad08955a5355b302e5054fb10239d4d40">OBResidue::AddAtom()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a075ad65cbdba2504245591ad25df77ee">OBResidue::BeginAtom()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ad12fd937da5f4b0c4562888252fe214b">OBResidue::Clear()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ad22f4f066b751f8d6c55f155d380f2bd">OBResidue::GetAtomID()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#af55938feea9c6a504609111583dfdd2a">OBResidue::GetAtoms()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a55b3d11326ee365438d9c1cf97d0c51c">OBResidue::GetBonds()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a8fe8033a10515ce4583973e1ae8dfd6d">OBResidue::GetNumAtoms()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#aa3450ea312e3177645be2aff9a63a4cc">OBResidue::GetSerialNum()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#acbf3d5f13bc263f0957a70dedca072c8">OBResidue::IsHetAtom()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#af5eea31cca0592139ea68162f211d6b2">OBResidue::NextAtom()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#af56cd8bd9860e5f011d802d88dc571c7">OBResidue::RemoveAtom()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ad4945233e0066b2b6fbfbe0ed73ae7bc">OBResidue::SetAtomID()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a52f53369a63eabccdc3ecf5f02b9d211">OBResidue::SetHetAtom()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a18a42bad6c8fa5ee0a23cbd292cfe034">OBResidue::SetSerialNum()</a>, and <a class="el" href="classOpenBabel_1_1OBResidue.shtml#aef348075604c0cede393f255546b1a17">OBResidue::~OBResidue()</a>.</p>
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<a class="anchor" id="a51fea0daea9bfeed01133d1a7376523a"></a><!-- doxytag: member="OpenBabel::OBResidue::_sernum" ref="a51fea0daea9bfeed01133d1a7376523a" args="" -->
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<td class="memname">std::vector<unsigned int> <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a51fea0daea9bfeed01133d1a7376523a">_sernum</a><code> [protected]</code></td>
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<p>List of serial numbers. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ad08955a5355b302e5054fb10239d4d40">OBResidue::AddAtom()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ad12fd937da5f4b0c4562888252fe214b">OBResidue::Clear()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#aa3450ea312e3177645be2aff9a63a4cc">OBResidue::GetSerialNum()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#ab1c75d4e3f23b57af05e7da7ff2a81f1">OBResidue::OBResidue()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a19156f703dd34221b38ad4a787648771">OBResidue::operator=()</a>, <a class="el" href="classOpenBabel_1_1OBResidue.shtml#af56cd8bd9860e5f011d802d88dc571c7">OBResidue::RemoveAtom()</a>, and <a class="el" href="classOpenBabel_1_1OBResidue.shtml#a18a42bad6c8fa5ee0a23cbd292cfe034">OBResidue::SetSerialNum()</a>.</p>
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<a class="anchor" id="af7811cf8aadbf3b3477c560b0ef2f797"></a><!-- doxytag: member="OpenBabel::OBResidue::_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="residue_8h_source.shtml">residue.h</a></li>
<li><a class="el" href="residue_8cpp.shtml">residue.cpp</a></li>
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