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<li class="navelem"><a class="el" href="namespaceOpenBabel.shtml">OpenBabel</a> </li>
<li class="navelem"><a class="el" href="classOpenBabel_1_1OBQueryAtom.shtml">OBQueryAtom</a> </li>
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<div class="header">
<div class="summary">
<a href="#pub-methods">Public Member Functions</a> |
<a href="#pro-attribs">Protected Attributes</a> |
<a href="#friends">Friends</a> </div>
<div class="headertitle">
<div class="title">OBQueryAtom Class Reference<div class="ingroups"><a class="el" href="group__substructure.shtml">Substructure Searching</a></div></div> </div>
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<div class="contents">
<!-- doxytag: class="OpenBabel::OBQueryAtom" -->
<p><code>#include <<a class="el" href="query_8h_source.shtml">openbabel/query.h</a>></code></p>
<div class="dynheader">
Inheritance diagram for OBQueryAtom:</div>
<div class="dyncontent">
<div class="center"><img src="classOpenBabel_1_1OBQueryAtom__inherit__graph.png" border="0" usemap="#OBQueryAtom_inherit__map" alt="Inheritance graph"/></div>
<map name="OBQueryAtom_inherit__map" id="OBQueryAtom_inherit__map">
</map>
<center><span class="legend">[<a href="graph_legend.shtml">legend</a>]</span></center></div>
<p><a href="classOpenBabel_1_1OBQueryAtom-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_1OBQueryAtom.shtml#a4ff7885e0bcfde8a0425e1b3cb268315">OBQueryAtom</a> (int atomicNum=6, bool isInRing=false, bool isAromatic=false)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBQueryAtom.shtml#a746e110133c6f0d223712f87e296e393">~OBQueryAtom</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_1OBQueryAtom.shtml#ae6b8fa1646a64b9fbe745af4719920ec">GetIndex</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const std::vector< <a class="el" href="classOpenBabel_1_1OBQueryBond.shtml">OBQueryBond</a> * > & </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBQueryAtom.shtml#a422202b23ab4f29733dd013d75441b59">GetBonds</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">const std::vector< <a class="el" href="classOpenBabel_1_1OBQueryAtom.shtml">OBQueryAtom</a> * > & </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBQueryAtom.shtml#ad3cd7b20213755fa081eb31c694a6133">GetNbrs</a> () const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBQueryAtom.shtml#a4cc21e93fd84c4713b24d965cb90a28c">Matches</a> (const <a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> *atom) const </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_1OBQueryAtom.shtml#a43dd632e5e23d3651e69d392a7b7ad2f">m_index</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBQueryAtom.shtml#aabf8c5be0361cbc654926947ff751b6b">m_atomicNum</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBQueryAtom.shtml#a13ba39cc1c750de23ff95d2821c3eb83">m_isInRing</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBQueryAtom.shtml#a383a7fb69b30b0cd185b47faf9d71aab">m_isAromatic</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::vector< <a class="el" href="classOpenBabel_1_1OBQueryBond.shtml">OBQueryBond</a> * > </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBQueryAtom.shtml#aedc99f93df4bc475dec73bc04192eedc">m_bonds</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">std::vector< <a class="el" href="classOpenBabel_1_1OBQueryAtom.shtml">OBQueryAtom</a> * > </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBQueryAtom.shtml#ad1463519f9e71c25f35806e5b7b99f42">m_nbrs</a></td></tr>
<tr><td colspan="2"><h2><a name="friends"></a>
Friends</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBQueryAtom.shtml#a43f34dd89fd2288fbb30f4eb7ca23382">OBQuery</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">class </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBQueryAtom.shtml#a2d242d8bcab90501c6c9f49787d9a4b7">OBQueryBond</a></td></tr>
</table>
<hr/><a name="details" id="details"></a><h2>Detailed Description</h2>
<div class="textblock"><p>Atom in an <a class="el" href="classOpenBabel_1_1OBQuery.shtml" title="A substructure query.">OBQuery</a>. </p>
<p>The <a class="el" href="classOpenBabel_1_1OBQueryAtom.shtml" title="Atom in an OBQuery.">OBQueryAtom</a> class defines an interface for query atoms. The class provides some general methods and properties to access the topology information. The Matches method can be reimplemented in subclasses to get custom matching behavior.</p>
<p>The default Matches implementation only checks the atomic number.</p>
<p>See <a class="el" href="group__substructure.shtml">Substructure Search</a> for more information.</p>
<dl class="see"><dt><b>See also:</b></dt><dd><a class="el" href="classOpenBabel_1_1OBQuery.shtml" title="A substructure query.">OBQuery</a> <a class="el" href="classOpenBabel_1_1OBQueryBond.shtml" title="Bond in an OBQuery.">OBQueryBond</a> <a class="el" href="classOpenBabel_1_1OBIsomorphismMapper.shtml" title="Abstract class defining interface for isomorphism (i.e. substructure) searches.">OBIsomorphismMapper</a> </dd></dl>
<dl class="since"><dt><b>Since:</b></dt><dd>version 2.3 </dd></dl>
</div><hr/><h2>Constructor & Destructor Documentation</h2>
<a class="anchor" id="a4ff7885e0bcfde8a0425e1b3cb268315"></a><!-- doxytag: member="OpenBabel::OBQueryAtom::OBQueryAtom" ref="a4ff7885e0bcfde8a0425e1b3cb268315" args="(int atomicNum=6, bool isInRing=false, bool isAromatic=false)" -->
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<td class="memname"><a class="el" href="classOpenBabel_1_1OBQueryAtom.shtml">OBQueryAtom</a> </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"><em>atomicNum</em> = <code>6</code>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">bool </td>
<td class="paramname"><em>isInRing</em> = <code>false</code>, </td>
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<td class="paramkey"></td>
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<td class="paramtype">bool </td>
<td class="paramname"><em>isAromatic</em> = <code>false</code> </td>
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<td>)</td>
<td></td><td><code> [inline]</code></td>
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<p>Constructor. </p>
<dl><dt><b>Parameters:</b></dt><dd>
<table class="params">
<tr><td class="paramname">atomicNum</td><td>The atomic number for this query atom. </td></tr>
<tr><td class="paramname">isInRing</td><td>Specify wether the query atom is in a ring. Default is false. </td></tr>
<tr><td class="paramname">isAromatic</td><td>Specify wether the query atom is aromatic. Default is false. </td></tr>
</table>
</dd>
</dl>
</div>
</div>
<a class="anchor" id="a746e110133c6f0d223712f87e296e393"></a><!-- doxytag: member="OpenBabel::OBQueryAtom::~OBQueryAtom" ref="a746e110133c6f0d223712f87e296e393" args="()" -->
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<td class="memname">virtual ~<a class="el" href="classOpenBabel_1_1OBQueryAtom.shtml">OBQueryAtom</a> </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td><code> [inline, virtual]</code></td>
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<hr/><h2>Member Function Documentation</h2>
<a class="anchor" id="ae6b8fa1646a64b9fbe745af4719920ec"></a><!-- doxytag: member="OpenBabel::OBQueryAtom::GetIndex" ref="ae6b8fa1646a64b9fbe745af4719920ec" args="() const " -->
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<td class="memname">unsigned int GetIndex </td>
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<td> const<code> [inline]</code></td>
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<p>Get the index for this query atom. Atoms are indexed starting from 0. This method is used by <a class="el" href="classOpenBabel_1_1OBIsomorphismMapper.shtml" title="Abstract class defining interface for isomorphism (i.e. substructure) searches.">OBIsomorphismMapper</a> implementations. </p>
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<a class="anchor" id="a422202b23ab4f29733dd013d75441b59"></a><!-- doxytag: member="OpenBabel::OBQueryAtom::GetBonds" ref="a422202b23ab4f29733dd013d75441b59" args="() const " -->
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<td class="memname">const std::vector<<a class="el" href="classOpenBabel_1_1OBQueryBond.shtml">OBQueryBond</a>*>& GetBonds </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td> const<code> [inline]</code></td>
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<p>Get the query bonds for this atom. This method is used by <a class="el" href="classOpenBabel_1_1OBIsomorphismMapper.shtml" title="Abstract class defining interface for isomorphism (i.e. substructure) searches.">OBIsomorphismMapper</a> implementations. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBQuery.shtml#a120a2b47d1f72cbf4e445ac63d8abfdf">OBQuery::GetBond()</a>.</p>
</div>
</div>
<a class="anchor" id="ad3cd7b20213755fa081eb31c694a6133"></a><!-- doxytag: member="OpenBabel::OBQueryAtom::GetNbrs" ref="ad3cd7b20213755fa081eb31c694a6133" args="() const " -->
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<td class="memname">const std::vector<<a class="el" href="classOpenBabel_1_1OBQueryAtom.shtml">OBQueryAtom</a>*>& GetNbrs </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td> const<code> [inline]</code></td>
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<div class="memdoc">
<p>Get the neighbor query atoms. This method is used by <a class="el" href="classOpenBabel_1_1OBIsomorphismMapper.shtml" title="Abstract class defining interface for isomorphism (i.e. substructure) searches.">OBIsomorphismMapper</a> implementations. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBQuery.shtml#a120a2b47d1f72cbf4e445ac63d8abfdf">OBQuery::GetBond()</a>.</p>
</div>
</div>
<a class="anchor" id="a4cc21e93fd84c4713b24d965cb90a28c"></a><!-- doxytag: member="OpenBabel::OBQueryAtom::Matches" ref="a4cc21e93fd84c4713b24d965cb90a28c" args="(const OBAtom *atom) const " -->
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<td class="memname">virtual bool Matches </td>
<td>(</td>
<td class="paramtype">const <a class="el" href="classOpenBabel_1_1OBAtom.shtml">OBAtom</a> * </td>
<td class="paramname"><em>atom</em></td><td>)</td>
<td> const<code> [inline, virtual]</code></td>
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<p>This is the match method to verify if an <a class="el" href="classOpenBabel_1_1OBQueryAtom.shtml" title="Atom in an OBQuery.">OBQueryAtom</a> and <a class="el" href="classOpenBabel_1_1OBAtom.shtml" title="Atom class.">OBAtom</a> class match. The default implementation only checks if the atomic numbers match. Reimplement this method in a subclass for more advances matching. This method is used by <a class="el" href="classOpenBabel_1_1OBIsomorphismMapper.shtml" title="Abstract class defining interface for isomorphism (i.e. substructure) searches.">OBIsomorphismMapper</a> implementations. </p>
<dl><dt><b>Parameters:</b></dt><dd>
<table class="params">
<tr><td class="paramname">atom</td><td>The <a class="el" href="classOpenBabel_1_1OBAtom.shtml" title="Atom class.">OBAtom</a> object to compare this <a class="el" href="classOpenBabel_1_1OBQueryAtom.shtml" title="Atom in an OBQuery.">OBQueryAtom</a> with. </td></tr>
</table>
</dd>
</dl>
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</div>
<hr/><h2>Friends And Related Function Documentation</h2>
<a class="anchor" id="a43f34dd89fd2288fbb30f4eb7ca23382"></a><!-- doxytag: member="OpenBabel::OBQueryAtom::OBQuery" ref="a43f34dd89fd2288fbb30f4eb7ca23382" args="" -->
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<td class="memname">friend class <a class="el" href="classOpenBabel_1_1OBQuery.shtml">OBQuery</a><code> [friend]</code></td>
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<a class="anchor" id="a2d242d8bcab90501c6c9f49787d9a4b7"></a><!-- doxytag: member="OpenBabel::OBQueryAtom::OBQueryBond" ref="a2d242d8bcab90501c6c9f49787d9a4b7" args="" -->
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<td class="memname">friend class <a class="el" href="classOpenBabel_1_1OBQueryBond.shtml">OBQueryBond</a><code> [friend]</code></td>
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<hr/><h2>Member Data Documentation</h2>
<a class="anchor" id="a43dd632e5e23d3651e69d392a7b7ad2f"></a><!-- doxytag: member="OpenBabel::OBQueryAtom::m_index" ref="a43dd632e5e23d3651e69d392a7b7ad2f" args="" -->
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<td class="memname">unsigned int <a class="el" href="classOpenBabel_1_1OBQueryAtom.shtml#a43dd632e5e23d3651e69d392a7b7ad2f">m_index</a><code> [protected]</code></td>
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<p>Referenced by <a class="el" href="classOpenBabel_1_1OBQuery.shtml#a3b2e350f82ce51a8ba52af162907529e">OBQuery::AddAtom()</a>.</p>
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<a class="anchor" id="aabf8c5be0361cbc654926947ff751b6b"></a><!-- doxytag: member="OpenBabel::OBQueryAtom::m_atomicNum" ref="aabf8c5be0361cbc654926947ff751b6b" args="" -->
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<td class="memname">int <a class="el" href="classOpenBabel_1_1OBQueryAtom.shtml#aabf8c5be0361cbc654926947ff751b6b">m_atomicNum</a><code> [protected]</code></td>
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<a class="anchor" id="a13ba39cc1c750de23ff95d2821c3eb83"></a><!-- doxytag: member="OpenBabel::OBQueryAtom::m_isInRing" ref="a13ba39cc1c750de23ff95d2821c3eb83" args="" -->
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<td class="memname">bool <a class="el" href="classOpenBabel_1_1OBQueryAtom.shtml#a13ba39cc1c750de23ff95d2821c3eb83">m_isInRing</a><code> [protected]</code></td>
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<a class="anchor" id="a383a7fb69b30b0cd185b47faf9d71aab"></a><!-- doxytag: member="OpenBabel::OBQueryAtom::m_isAromatic" ref="a383a7fb69b30b0cd185b47faf9d71aab" args="" -->
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<td class="memname">bool <a class="el" href="classOpenBabel_1_1OBQueryAtom.shtml#a383a7fb69b30b0cd185b47faf9d71aab">m_isAromatic</a><code> [protected]</code></td>
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<a class="anchor" id="aedc99f93df4bc475dec73bc04192eedc"></a><!-- doxytag: member="OpenBabel::OBQueryAtom::m_bonds" ref="aedc99f93df4bc475dec73bc04192eedc" args="" -->
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<td class="memname">std::vector<<a class="el" href="classOpenBabel_1_1OBQueryBond.shtml">OBQueryBond</a>*> <a class="el" href="classOpenBabel_1_1OBQueryAtom.shtml#aedc99f93df4bc475dec73bc04192eedc">m_bonds</a><code> [protected]</code></td>
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<a class="anchor" id="ad1463519f9e71c25f35806e5b7b99f42"></a><!-- doxytag: member="OpenBabel::OBQueryAtom::m_nbrs" ref="ad1463519f9e71c25f35806e5b7b99f42" args="" -->
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<td class="memname">std::vector<<a class="el" href="classOpenBabel_1_1OBQueryAtom.shtml">OBQueryAtom</a>*> <a class="el" href="classOpenBabel_1_1OBQueryAtom.shtml#ad1463519f9e71c25f35806e5b7b99f42">m_nbrs</a><code> [protected]</code></td>
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<hr/>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="query_8h_source.shtml">query.h</a></li>
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