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<li class="navelem"><a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml">Config</a> </li>
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<a href="#pub-methods">Public Member Functions</a> </div>
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<div class="title">OBTetrahedralStereo::Config Struct Reference</div> </div>
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<p><code>#include <<a class="el" href="tetrahedral_8h_source.shtml">openbabel/stereo/tetrahedral.h</a>></code></p>
<p><a href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config-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="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#a539a941e29cde8d13e413c515d9801cd">Config</a> ()</td></tr>
<tr><td class="memItemLeft" align="right" valign="top"> </td><td class="memItemRight" valign="bottom"><a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#a1410755ad2d5b4c0f3a6b9f0c9f04789">Config</a> (unsigned long _center, unsigned long from_or_towards, const <a class="el" href="structOpenBabel_1_1OBStereo.shtml#aa6d4491769cb9af32f3ea22e9f9a66c4">OBStereo::Refs</a> &_refs, <a class="el" href="structOpenBabel_1_1OBStereo.shtml#ac3e0e8e3a194037cdf6103a95a1c6d31">OBStereo::Winding</a> _winding=OBStereo::Clockwise, <a class="el" href="structOpenBabel_1_1OBStereo.shtml#af1dfb9e747d80437422fdb5fba87c2c7">OBStereo::View</a> _view=OBStereo::ViewFrom)</td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#a929278c4f025d8340ab65d86696386e4">operator==</a> (const <a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml">Config</a> &other) const </td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#a3f058aa3902997deaaefc72fe0355477">operator!=</a> (const <a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml">Config</a> &other) const </td></tr>
<tr><td colspan="2"><h2><a name="pub-attribs"></a>
Public Attributes</h2></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">unsigned long </td><td class="memItemRight" valign="bottom"><a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#a3237fb5e8bbcbececce85cb5d85195b6">from</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">unsigned long </td><td class="memItemRight" valign="bottom"><a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#aa88a28c7375e3d579bb0c28ef8a1cb57">towards</a></td></tr>
<tr><td colspan="2"><div class="groupHeader">Data members defining stereochemistry.</div></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">unsigned long </td><td class="memItemRight" valign="bottom"><a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#a822b3ed2ceea391277903da02d1fd0a2">center</a></td></tr>
<tr><td class="memItemLeft" >union {</td></tr>
<tr><td class="memItemLeft" >   unsigned long   <a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#a3237fb5e8bbcbececce85cb5d85195b6">from</a></td></tr>
<tr><td class="memItemLeft" >   unsigned long   <a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#aa88a28c7375e3d579bb0c28ef8a1cb57">towards</a></td></tr>
<tr><td class="memItemLeft" valign="top">}; </td><td class="memItemRight" valign="bottom"></td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="structOpenBabel_1_1OBStereo.shtml#aa6d4491769cb9af32f3ea22e9f9a66c4">OBStereo::Refs</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#a3e3f2a8fefc9f694040bbb8685cb61e1">refs</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="structOpenBabel_1_1OBStereo.shtml#ac3e0e8e3a194037cdf6103a95a1c6d31">OBStereo::Winding</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#a4ea32436f7428861ff7d4543570f4451">winding</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top"><a class="el" href="structOpenBabel_1_1OBStereo.shtml#af1dfb9e747d80437422fdb5fba87c2c7">OBStereo::View</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#a3a41b22504236f1bc6908201a3289184">view</a></td></tr>
<tr><td class="memItemLeft" align="right" valign="top">bool </td><td class="memItemRight" valign="bottom"><a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#ad137707f900f599f5f403d9639e2aec3">specified</a></td></tr>
</table>
<hr/><a name="details" id="details"></a><h2>Detailed Description</h2>
<div class="textblock"><p>Stereochemical configuration for tetrahedral stereocenters. </p>
<p>The config struct represents the stereochemistry in a well defined way. For tetrahedral stereo centers, the following data members define the special orientation of the atoms:</p>
<ul>
<li><a class="el" href="structOpenBabel_1_1OBStereo.shtml#aff913cc7d694153b33e2b3ac168a6350">OBStereo::Ref</a> <code>center:</code> Atom id of the stereogenic center atom.</li>
<li><a class="el" href="structOpenBabel_1_1OBStereo.shtml#aff913cc7d694153b33e2b3ac168a6350">OBStereo::Ref</a> <code>from/towards</code>: Atom id (or <a class="el" href="structOpenBabel_1_1OBStereo.shtml#aba01db17f4a2bfbc3db60dc172972a25a02b1798105615b9c057d777fd19f1015" title="Implicit Ref (i.e. hydrogen, N lone pair, ...).">OBStereo::ImplicitRef</a>) for the atom to view from/towards.</li>
<li><a class="el" href="structOpenBabel_1_1OBStereo.shtml#aa6d4491769cb9af32f3ea22e9f9a66c4">OBStereo::Refs</a> <code>refs:</code> The three remaining atom ids (may also contain one <a class="el" href="structOpenBabel_1_1OBStereo.shtml#aba01db17f4a2bfbc3db60dc172972a25a7295d9aeb6e0e6f3a5b77aa0ce7ed0db" title="No Ref set (invalid Ref)">OBStereo::NoRef</a> element if from/towards is set to a real atom id).</li>
<li><a class="el" href="structOpenBabel_1_1OBStereo.shtml#af1dfb9e747d80437422fdb5fba87c2c7">OBStereo::View</a> <code>view:</code> Specify the viewing from or towards the atom with <code>from/towards</code> id.</li>
<li><a class="el" href="structOpenBabel_1_1OBStereo.shtml#ac3e0e8e3a194037cdf6103a95a1c6d31">OBStereo::Winding</a> <code>winding:</code> Clockwise or AntiClockwise (order in the Refs <code>refs</code> list)</li>
</ul>
<div class="image">
<img src="tetrahedral.png" alt="tetrahedral.png"/>
</div>
<p>Only <code>center</code> is specific for <a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml" title="Stereochemical configuration for tetrahedral stereocenters.">OBTetrahedralStereo::Config</a>. The other data members occur in all <a class="el" href="classOpenBabel_1_1OBTetraNonPlanarStereo.shtml" title="Base class for handling and storing non-planar stereochemistry with 4 reference atom ids...">OBTetraNonPlanarStereo</a> derived classes. </p>
</div><hr/><h2>Constructor & Destructor Documentation</h2>
<a class="anchor" id="a539a941e29cde8d13e413c515d9801cd"></a><!-- doxytag: member="OpenBabel::OBTetrahedralStereo::Config::Config" ref="a539a941e29cde8d13e413c515d9801cd" args="()" -->
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<td class="memname"><a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml">Config</a> </td>
<td>(</td>
<td class="paramname"></td><td>)</td>
<td><code> [inline]</code></td>
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<p>Default constructor. Initializes the <code>from/torards</code> and <code>center</code> to <a class="el" href="structOpenBabel_1_1OBStereo.shtml#aba01db17f4a2bfbc3db60dc172972a25a7295d9aeb6e0e6f3a5b77aa0ce7ed0db" title="No Ref set (invalid Ref)">OBStereo::NoRef</a>, the <code>winding</code> to <a class="el" href="structOpenBabel_1_1OBStereo.shtml#ac3e0e8e3a194037cdf6103a95a1c6d31adc82829d52b935bb1ba087f98f44dac7" title="Clockwise winding.">OBStereo::Clockwise</a> and <code>view</code> to <a class="el" href="structOpenBabel_1_1OBStereo.shtml#af1dfb9e747d80437422fdb5fba87c2c7ad67cd67454910029af59ecf137366d0e" title="view from the atom (id parameter) towards the center atom">OBStereo::ViewFrom</a>. </p>
</div>
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<a class="anchor" id="a1410755ad2d5b4c0f3a6b9f0c9f04789"></a><!-- doxytag: member="OpenBabel::OBTetrahedralStereo::Config::Config" ref="a1410755ad2d5b4c0f3a6b9f0c9f04789" args="(unsigned long _center, unsigned long from_or_towards, const OBStereo::Refs &_refs, OBStereo::Winding _winding=OBStereo::Clockwise, OBStereo::View _view=OBStereo::ViewFrom)" -->
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<td class="memname"><a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml">Config</a> </td>
<td>(</td>
<td class="paramtype">unsigned long </td>
<td class="paramname"><em>_center</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">unsigned long </td>
<td class="paramname"><em>from_or_towards</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">const <a class="el" href="structOpenBabel_1_1OBStereo.shtml#aa6d4491769cb9af32f3ea22e9f9a66c4">OBStereo::Refs</a> & </td>
<td class="paramname"><em>_refs</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype"><a class="el" href="structOpenBabel_1_1OBStereo.shtml#ac3e0e8e3a194037cdf6103a95a1c6d31">OBStereo::Winding</a> </td>
<td class="paramname"><em>_winding</em> = <code>OBStereo::Clockwise</code>, </td>
</tr>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype"><a class="el" href="structOpenBabel_1_1OBStereo.shtml#af1dfb9e747d80437422fdb5fba87c2c7">OBStereo::View</a> </td>
<td class="paramname"><em>_view</em> = <code>OBStereo::ViewFrom</code> </td>
</tr>
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<td></td>
<td>)</td>
<td></td><td><code> [inline]</code></td>
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<p>Constructor with all parameters.</p>
<dl><dt><b>Parameters:</b></dt><dd>
<table class="params">
<tr><td class="paramname">_center</td><td>The center (chiral) atom id. </td></tr>
<tr><td class="paramname">from_or_towards</td><td>The atom id from which to view or view towards (see <code>view</code>). </td></tr>
<tr><td class="paramname">_refs</td><td>The 3 reference ids. </td></tr>
<tr><td class="paramname">_winding</td><td>The winding for the 3 ids in <code>_refs</code>. </td></tr>
<tr><td class="paramname">_view</td><td>Specify viewing from or towards the atom with <code>from_or_towards</code> id. </td></tr>
</table>
</dd>
</dl>
</div>
</div>
<hr/><h2>Member Function Documentation</h2>
<a class="anchor" id="a929278c4f025d8340ab65d86696386e4"></a><!-- doxytag: member="OpenBabel::OBTetrahedralStereo::Config::operator==" ref="a929278c4f025d8340ab65d86696386e4" args="(const Config &other) const " -->
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<td class="memname">bool operator== </td>
<td>(</td>
<td class="paramtype">const <a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml">Config</a> & </td>
<td class="paramname"><em>other</em></td><td>)</td>
<td> const</td>
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<p>Equal to operator. Comparing <a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml" title="Stereochemical configuration for tetrahedral stereocenters.">OBTetrahedralStereo::Config</a> structs is done using the information stored in the struct's data members (i.e. <code>view</code>, <code>winding</code>, <code>from/towards</code> and <code>refs</code>).</p>
<p>There are a number of cases resuling in false being returned:</p>
<ul>
<li>The centers don't match.</li>
<li>One of the Refs lists does not contain 3 elements.</li>
<li>2 or more <a class="el" href="structOpenBabel_1_1OBStereo.shtml#aba01db17f4a2bfbc3db60dc172972a25a02b1798105615b9c057d777fd19f1015" title="Implicit Ref (i.e. hydrogen, N lone pair, ...).">OBStereo::ImplicitRef</a> values in a single <a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml" title="Stereochemical configuration for tetrahedral stereocenters.">Config</a> struct</li>
</ul>
<p>When either <a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml" title="Stereochemical configuration for tetrahedral stereocenters.">Config</a> struct is unspecified (i.e. the stereochemistry implied is accidental), true is returned.</p>
<p>It doesn't matter if the two <a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml" title="Stereochemical configuration for tetrahedral stereocenters.">Config</a> structs use the same view, same from/towards Ref or the same winding. All needed conversions will be carried out automatically (see OBTetraNonPlanerStereo::ToConfig). These conversions ensure the spacial orientation of the 4 groups remains unchanged.</p>
<p>Another key feature is the ability to comapre <a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml" title="Stereochemical configuration for tetrahedral stereocenters.">Config</a> structs regardless of implicit (<a class="el" href="structOpenBabel_1_1OBStereo.shtml#aba01db17f4a2bfbc3db60dc172972a25a02b1798105615b9c057d777fd19f1015" title="Implicit Ref (i.e. hydrogen, N lone pair, ...).">OBStereo::ImplicitRef</a>) or explicit hydrogens. This is best illustrated with some examples. In these examples the same ref has already been selected as from/towards atom and both use the same winding and view direction. We will focus on how the three remaining refs are interpreted.</p>
<div class="fragment"><pre class="fragment">
234 == 234 // true
2H4 == 234 // 3 is missing, must be the implicit --> 234 == 234 // true
2H4 == 243 // same as above, but now 234 == 243 // false
234 == H34 // 2 is missing, must be implicit --> 234 == 234 // true
</pre></div><p>By comparing the second and third example above, it can be clearly seen that the value of 1 Ref can actually be ignored. It's position in the sequence (or the winding) is defined by the two explicit Ref values.</p>
<dl class="return"><dt><b>Returns:</b></dt><dd>True if both <a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml" title="Stereochemical configuration for tetrahedral stereocenters.">Config</a> structs represent the same stereochemistry. </dd></dl>
</div>
</div>
<a class="anchor" id="a3f058aa3902997deaaefc72fe0355477"></a><!-- doxytag: member="OpenBabel::OBTetrahedralStereo::Config::operator!=" ref="a3f058aa3902997deaaefc72fe0355477" args="(const Config &other) const " -->
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<td class="memname">bool operator!= </td>
<td>(</td>
<td class="paramtype">const <a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml">Config</a> & </td>
<td class="paramname"><em>other</em></td><td>)</td>
<td> const<code> [inline]</code></td>
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<p>Not equal to operator. This is the inverse of the Equal to operator==.</p>
<dl class="return"><dt><b>Returns:</b></dt><dd>True if the two <a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml" title="Stereochemical configuration for tetrahedral stereocenters.">Config</a> structs represent a different stereochemistry. </dd></dl>
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<hr/><h2>Member Data Documentation</h2>
<a class="anchor" id="a822b3ed2ceea391277903da02d1fd0a2"></a><!-- doxytag: member="OpenBabel::OBTetrahedralStereo::Config::center" ref="a822b3ed2ceea391277903da02d1fd0a2" args="" -->
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<td class="memname">unsigned long <a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#a822b3ed2ceea391277903da02d1fd0a2">center</a></td>
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<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_1OBSmartsMatcher.shtml#a1d4c0074445aa349628c1d417794581b">OBSmartsMatcher::match()</a>.</p>
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<a class="anchor" id="a3237fb5e8bbcbececce85cb5d85195b6"></a><!-- doxytag: member="OpenBabel::OBTetrahedralStereo::Config::from" ref="a3237fb5e8bbcbececce85cb5d85195b6" args="" -->
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<td class="memname">unsigned long <a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#a3237fb5e8bbcbececce85cb5d85195b6">from</a></td>
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<p>Referenced by <a class="el" href="classOpenBabel_1_1OBSmartsMatcher.shtml#a1d4c0074445aa349628c1d417794581b">OBSmartsMatcher::match()</a>.</p>
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<a class="anchor" id="aa88a28c7375e3d579bb0c28ef8a1cb57"></a><!-- doxytag: member="OpenBabel::OBTetrahedralStereo::Config::towards" ref="aa88a28c7375e3d579bb0c28ef8a1cb57" args="" -->
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<td class="memname">unsigned long <a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#aa88a28c7375e3d579bb0c28ef8a1cb57">towards</a></td>
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<a class="anchor" id="a725d858b5acde11b8bcc4af55d42dbba"></a><!-- doxytag: member="OpenBabel::OBTetrahedralStereo::Config::@17" ref="a725d858b5acde11b8bcc4af55d42dbba" args="" -->
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<td class="memname">union { ... } </td>
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<p>This anonymous union helps to keep code clean. Both the <code>from</code> and <code>towards</code> data members contain the same <a class="el" href="structOpenBabel_1_1OBStereo.shtml#aff913cc7d694153b33e2b3ac168a6350">OBStereo::Ref</a> (same memory address) but can be used interchangeably to match the context of the code. The real viewing direction is specified by the <code>view</code> data member. </p>
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<a class="anchor" id="a3e3f2a8fefc9f694040bbb8685cb61e1"></a><!-- doxytag: member="OpenBabel::OBTetrahedralStereo::Config::refs" ref="a3e3f2a8fefc9f694040bbb8685cb61e1" args="" -->
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<td class="memname"><a class="el" href="structOpenBabel_1_1OBStereo.shtml#aa6d4491769cb9af32f3ea22e9f9a66c4">OBStereo::Refs</a> <a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#a3e3f2a8fefc9f694040bbb8685cb61e1">refs</a></td>
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<p>The 3 reference ids. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBSmartsMatcher.shtml#a1d4c0074445aa349628c1d417794581b">OBSmartsMatcher::match()</a>.</p>
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<a class="anchor" id="a4ea32436f7428861ff7d4543570f4451"></a><!-- doxytag: member="OpenBabel::OBTetrahedralStereo::Config::winding" ref="a4ea32436f7428861ff7d4543570f4451" args="" -->
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<td class="memname"><a class="el" href="structOpenBabel_1_1OBStereo.shtml#ac3e0e8e3a194037cdf6103a95a1c6d31">OBStereo::Winding</a> <a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#a4ea32436f7428861ff7d4543570f4451">winding</a></td>
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<p>Referenced by <a class="el" href="classOpenBabel_1_1OBSmartsMatcher.shtml#a1d4c0074445aa349628c1d417794581b">OBSmartsMatcher::match()</a>.</p>
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<a class="anchor" id="a3a41b22504236f1bc6908201a3289184"></a><!-- doxytag: member="OpenBabel::OBTetrahedralStereo::Config::view" ref="a3a41b22504236f1bc6908201a3289184" args="" -->
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<td class="memname"><a class="el" href="structOpenBabel_1_1OBStereo.shtml#af1dfb9e747d80437422fdb5fba87c2c7">OBStereo::View</a> <a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#a3a41b22504236f1bc6908201a3289184">view</a></td>
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<p>Specify viewing from or towards the atom with <code>from/towards</code> id. </p>
<p>Referenced by <a class="el" href="classOpenBabel_1_1OBSmartsMatcher.shtml#a1d4c0074445aa349628c1d417794581b">OBSmartsMatcher::match()</a>.</p>
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<a class="anchor" id="ad137707f900f599f5f403d9639e2aec3"></a><!-- doxytag: member="OpenBabel::OBTetrahedralStereo::Config::specified" ref="ad137707f900f599f5f403d9639e2aec3" args="" -->
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<td class="memname">bool <a class="el" href="structOpenBabel_1_1OBTetrahedralStereo_1_1Config.shtml#ad137707f900f599f5f403d9639e2aec3">specified</a></td>
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<p>True if the stereochemistry is specified. When false, the described special orientation is only accidental (i.e. unspecified). </p>
<p>Referenced by <a class="el" href="namespaceOpenBabel.shtml#a62d602f9ffb93ae1f37c2d3bbf010d77">OpenBabel::CanonicalLabels()</a>, and <a class="el" href="classOpenBabel_1_1OBSmartsMatcher.shtml#a1d4c0074445aa349628c1d417794581b">OBSmartsMatcher::match()</a>.</p>
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<hr/>The documentation for this struct was generated from the following file:<ul>
<li><a class="el" href="tetrahedral_8h_source.shtml">tetrahedral.h</a></li>
</ul>
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