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<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
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<li class="navelem"><a class="el" href="namespaceOpenBabel.shtml">OpenBabel</a> </li>
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<a href="#pub-types">Public Types</a> |
<a href="#pub-methods">Public Member Functions</a> </div>
<div class="headertitle">
<div class="title">OBConformerScore Class Reference<div class="ingroups"><a class="el" href="group__conformer.shtml">Conformer Searching</a></div></div> </div>
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<div class="contents">
<!-- doxytag: class="OpenBabel::OBConformerScore" -->
<p><code>#include <<a class="el" href="conformersearch_8h_source.shtml">openbabel/conformersearch.h</a>></code></p>
<div class="dynheader">
Inheritance diagram for OBConformerScore:</div>
<div class="dyncontent">
<div class="center"><img src="classOpenBabel_1_1OBConformerScore__inherit__graph.png" border="0" usemap="#OBConformerScore_inherit__map" alt="Inheritance graph"/></div>
<map name="OBConformerScore_inherit__map" id="OBConformerScore_inherit__map">
<area shape="rect" id="node3" href="classOpenBabel_1_1OBEnergyConformerScore.shtml" title="A lowest energy conformer scoring class." alt="" coords="5,83,203,112"/><area shape="rect" id="node5" href="classOpenBabel_1_1OBRMSDConformerScore.shtml" title="A RMSD conformer scoring class." alt="" coords="227,83,419,112"/></map>
<center><span class="legend">[<a href="graph_legend.shtml">legend</a>]</span></center></div>
<p><a href="classOpenBabel_1_1OBConformerScore-members.shtml">List of all members.</a></p>
<table class="memberdecls">
<tr><td colspan="2"><h2><a name="pub-types"></a>
Public Types</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">enum  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBConformerScore.shtml#ae5293b2df07c4f01e42a925f954fe199">Preferred</a> { <a class="el" href="classOpenBabel_1_1OBConformerScore.shtml#ae5293b2df07c4f01e42a925f954fe199a073a4c447a7027d5e628f4ff35c02ff5">HighScore</a>,
<a class="el" href="classOpenBabel_1_1OBConformerScore.shtml#ae5293b2df07c4f01e42a925f954fe199a77a557955ebc510e6b694ad1a33ce8dc">LowScore</a>
}</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">enum  </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBConformerScore.shtml#a11429dfa214276750cb761b6261485cf">Convergence</a> { <a class="el" href="classOpenBabel_1_1OBConformerScore.shtml#a11429dfa214276750cb761b6261485cfa4bf5c35ed60c6d5584981ba1688d3eca">Highest</a>,
<a class="el" href="classOpenBabel_1_1OBConformerScore.shtml#a11429dfa214276750cb761b6261485cfaa1a11438163780169b78e0ee94e4ff31">Lowest</a>,
<a class="el" href="classOpenBabel_1_1OBConformerScore.shtml#a11429dfa214276750cb761b6261485cfa518f6bbe779cc0085da5461c257fd8a6">Sum</a>,
<a class="el" href="classOpenBabel_1_1OBConformerScore.shtml#a11429dfa214276750cb761b6261485cfab3c87ec2c47256239220b24e46acda7f">Average</a>
}</td></tr>
<tr><td colspan="2"><h2><a name="pub-methods"></a>
Public Member Functions</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual <a class="el" href="classOpenBabel_1_1OBConformerScore.shtml#ae5293b2df07c4f01e42a925f954fe199">Preferred</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBConformerScore.shtml#a9c17ca51589a988f78ffaecd8f10f26a">GetPreferred</a> ()=0</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual <a class="el" href="classOpenBabel_1_1OBConformerScore.shtml#a11429dfa214276750cb761b6261485cf">Convergence</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBConformerScore.shtml#a3a532c5117d7765c1159c25f5713fab1">GetConvergence</a> ()=0</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">virtual double </td><td class="memItemRight" valign="bottom"><a class="el" href="classOpenBabel_1_1OBConformerScore.shtml#a49dff79670ea23af9bf3c35b15f21627">Score</a> (<a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a> &mol, unsigned int index, const <a class="el" href="namespaceOpenBabel.shtml#ad5ae0fb6c3d3406efb549fbc9f8c26f0">RotorKeys</a> &keys, const std::vector< double * > &conformers)=0</td></tr>
</table>
<hr/><a name="details" id="details"></a><h2>Detailed Description</h2>
<div class="textblock"><p>Interface used by <a class="el" href="classOpenBabel_1_1OBConformerSearch.shtml" title="Conformer searching using genetic algorithm. See Conformer Searching.">OBConformerSearch</a> for scoring conformers. </p>
<p>The <a class="el" href="classOpenBabel_1_1OBConformerScore.shtml" title="Interface used by OBConformerSearch for scoring conformers.">OBConformerScore</a> class defines an interface to assign scores to conformers. This class is used by <a class="el" href="classOpenBabel_1_1OBConformerSearch.shtml" title="Conformer searching using genetic algorithm. See Conformer Searching.">OBConformerSearch</a> to make the class flexible. A higher score means the conformer with index is more favourable. A typical example is the force field energy to find the lowest energy conformer (note: the energy is not directly usable as score since lower values are better). Another example is to use some measure of diversity (e.g. RMSD) to generate a diverse set of conformers. </p>
<dl class="since"><dt><b>Since:</b></dt><dd>2.3 </dd></dl>
</div><hr/><h2>Member Enumeration Documentation</h2>
<a class="anchor" id="ae5293b2df07c4f01e42a925f954fe199"></a><!-- doxytag: member="OpenBabel::OBConformerScore::Preferred" ref="ae5293b2df07c4f01e42a925f954fe199" args="" -->
<div class="memitem">
<div class="memproto">
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<td class="memname">enum <a class="el" href="classOpenBabel_1_1OBConformerScore.shtml#ae5293b2df07c4f01e42a925f954fe199">Preferred</a></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>Conformer scores can be preferably high or low. </p>
<dl><dt><b>Enumerator: </b></dt><dd><table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"><em><a class="anchor" id="ae5293b2df07c4f01e42a925f954fe199a073a4c447a7027d5e628f4ff35c02ff5"></a><!-- doxytag: member="HighScore" ref="ae5293b2df07c4f01e42a925f954fe199a073a4c447a7027d5e628f4ff35c02ff5" args="" -->HighScore</em> </td><td>
</td></tr>
<tr><td valign="top"><em><a class="anchor" id="ae5293b2df07c4f01e42a925f954fe199a77a557955ebc510e6b694ad1a33ce8dc"></a><!-- doxytag: member="LowScore" ref="ae5293b2df07c4f01e42a925f954fe199a77a557955ebc510e6b694ad1a33ce8dc" args="" -->LowScore</em> </td><td>
</td></tr>
</table>
</dd>
</dl>
</div>
</div>
<a class="anchor" id="a11429dfa214276750cb761b6261485cf"></a><!-- doxytag: member="OpenBabel::OBConformerScore::Convergence" ref="a11429dfa214276750cb761b6261485cf" args="" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">enum <a class="el" href="classOpenBabel_1_1OBConformerScore.shtml#a11429dfa214276750cb761b6261485cf">Convergence</a></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>Convergence criteria used. </p>
<dl><dt><b>Enumerator: </b></dt><dd><table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"><em><a class="anchor" id="a11429dfa214276750cb761b6261485cfa4bf5c35ed60c6d5584981ba1688d3eca"></a><!-- doxytag: member="Highest" ref="a11429dfa214276750cb761b6261485cfa4bf5c35ed60c6d5584981ba1688d3eca" args="" -->Highest</em> </td><td>
</td></tr>
<tr><td valign="top"><em><a class="anchor" id="a11429dfa214276750cb761b6261485cfaa1a11438163780169b78e0ee94e4ff31"></a><!-- doxytag: member="Lowest" ref="a11429dfa214276750cb761b6261485cfaa1a11438163780169b78e0ee94e4ff31" args="" -->Lowest</em> </td><td>
</td></tr>
<tr><td valign="top"><em><a class="anchor" id="a11429dfa214276750cb761b6261485cfa518f6bbe779cc0085da5461c257fd8a6"></a><!-- doxytag: member="Sum" ref="a11429dfa214276750cb761b6261485cfa518f6bbe779cc0085da5461c257fd8a6" args="" -->Sum</em> </td><td>
</td></tr>
<tr><td valign="top"><em><a class="anchor" id="a11429dfa214276750cb761b6261485cfab3c87ec2c47256239220b24e46acda7f"></a><!-- doxytag: member="Average" ref="a11429dfa214276750cb761b6261485cfab3c87ec2c47256239220b24e46acda7f" args="" -->Average</em> </td><td>
</td></tr>
</table>
</dd>
</dl>
</div>
</div>
<hr/><h2>Member Function Documentation</h2>
<a class="anchor" id="a9c17ca51589a988f78ffaecd8f10f26a"></a><!-- doxytag: member="OpenBabel::OBConformerScore::GetPreferred" ref="a9c17ca51589a988f78ffaecd8f10f26a" args="()=0" -->
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<td class="memname">virtual <a class="el" href="classOpenBabel_1_1OBConformerScore.shtml#ae5293b2df07c4f01e42a925f954fe199">Preferred</a> GetPreferred </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td><code> [pure virtual]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>Preferred order for subclass scoring function. </p>
<p>Implemented in <a class="el" href="classOpenBabel_1_1OBEnergyConformerScore.shtml#acd1109a84508503c02e429be0fd3960b">OBEnergyConformerScore</a>, and <a class="el" href="classOpenBabel_1_1OBRMSDConformerScore.shtml#acd1109a84508503c02e429be0fd3960b">OBRMSDConformerScore</a>.</p>
</div>
</div>
<a class="anchor" id="a3a532c5117d7765c1159c25f5713fab1"></a><!-- doxytag: member="OpenBabel::OBConformerScore::GetConvergence" ref="a3a532c5117d7765c1159c25f5713fab1" args="()=0" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">virtual <a class="el" href="classOpenBabel_1_1OBConformerScore.shtml#a11429dfa214276750cb761b6261485cf">Convergence</a> GetConvergence </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td><code> [pure virtual]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>Convergence criteria for subclass scoring function. </p>
<p>Implemented in <a class="el" href="classOpenBabel_1_1OBEnergyConformerScore.shtml#a58c03d41bd16b4017639f6bf41f8de45">OBEnergyConformerScore</a>, and <a class="el" href="classOpenBabel_1_1OBRMSDConformerScore.shtml#a58c03d41bd16b4017639f6bf41f8de45">OBRMSDConformerScore</a>.</p>
</div>
</div>
<a class="anchor" id="a49dff79670ea23af9bf3c35b15f21627"></a><!-- doxytag: member="OpenBabel::OBConformerScore::Score" ref="a49dff79670ea23af9bf3c35b15f21627" args="(OBMol &mol, unsigned int index, const RotorKeys &keys, const std::vector< double * > &conformers)=0" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">virtual double Score </td>
<td>(</td>
<td class="paramtype"><a class="el" href="classOpenBabel_1_1OBMol.shtml">OBMol</a> & </td>
<td class="paramname"><em>mol</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">unsigned int </td>
<td class="paramname"><em>index</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">const <a class="el" href="namespaceOpenBabel.shtml#ad5ae0fb6c3d3406efb549fbc9f8c26f0">RotorKeys</a> & </td>
<td class="paramname"><em>keys</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">const std::vector< double * > & </td>
<td class="paramname"><em>conformers</em> </td>
</tr>
<tr>
<td></td>
<td>)</td>
<td></td><td><code> [pure virtual]</code></td>
</tr>
</table>
</div>
<div class="memdoc">
<p>Score an individual conformer specified by index. </p>
<p>Implemented in <a class="el" href="classOpenBabel_1_1OBEnergyConformerScore.shtml#af48ac6558d86f5b0d3e7981ee51033a8">OBEnergyConformerScore</a>, and <a class="el" href="classOpenBabel_1_1OBRMSDConformerScore.shtml#af48ac6558d86f5b0d3e7981ee51033a8">OBRMSDConformerScore</a>.</p>
</div>
</div>
<hr/>The documentation for this class was generated from the following file:<ul>
<li><a class="el" href="conformersearch_8h_source.shtml">conformersearch.h</a></li>
</ul>
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