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<title>MayaChemTools:Documentation:MolecularDescriptors::RotatableBondsDescriptors.pm</title>
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<tr align="left" valign="top"><td width="33%" align="left"><a href="./RingsCountDescriptors.html" title="RingsCountDescriptors.html">Previous</a>&nbsp;&nbsp;<a href="./index.html" title="Table of Contents">TOC</a>&nbsp;&nbsp;<a href="./SLogPAndSMRDescriptors.html" title="SLogPAndSMRDescriptors.html">Next</a></td><td width="34%" align="middle"><strong>MolecularDescriptors::RotatableBondsDescriptors.pm</strong></td><td width="33%" align="right"><a href="././code/RotatableBondsDescriptors.html" title="View source code">Code</a>&nbsp;|&nbsp;<a href="./../pdf/RotatableBondsDescriptors.pdf" title="PDF US Letter Size">PDF</a>&nbsp;|&nbsp;<a href="./../pdfgreen/RotatableBondsDescriptors.pdf" title="PDF US Letter Size with narrow margins: www.changethemargins.com">PDFGreen</a>&nbsp;|&nbsp;<a href="./../pdfa4/RotatableBondsDescriptors.pdf" title="PDF A4 Size">PDFA4</a>&nbsp;|&nbsp;<a href="./../pdfa4green/RotatableBondsDescriptors.pdf" title="PDF A4 Size with narrow margins: www.changethemargins.com">PDFA4Green</a></td></tr>
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<h2>NAME</h2>
<p>RotatableBondsDescriptors</p>
<p>
</p>
<h2>SYNOPSIS</h2>
<p>use MolecularDescriptors::RotatableBondsDescriptors;</p>
<p>use MolecularDescriptors::RotatableBondsDescriptors qw(:all);</p>
<p>
</p>
<h2>DESCRIPTION</h2>
<p><strong>RotatableBondsDescriptors</strong> class provides the following methods:</p>
<p> <a href="#new">new</a>, <a href="#generatedescriptors">GenerateDescriptors</a>, <a href="#getdescriptornames">GetDescriptorNames</a>
, <a href="#stringifyrotatablebondsdescriptors">StringifyRotatableBondsDescriptors</a>
</p><p><strong>RotatableBondsDescriptors</strong> is derived from <strong>MolecularDescriptors</strong> class which in turn
is  derived from <strong>ObjectProperty</strong> base class that provides methods not explicitly defined
in <strong>RotatableBondsDescriptors</strong>, <strong>MolecularDescriptors</strong> or <strong>ObjectProperty</strong> classes using Perl's
AUTOLOAD functionality. These methods are generated on-the-fly for a specified object property:</p>
<div class="OptionsBox">
    Set&lt;PropertyName&gt;(&lt;PropertyValue&gt;);
<br/>    $PropertyValue = Get&lt;PropertyName&gt;();
<br/>    Delete&lt;PropertyName&gt;();</div>
<p>A rotatable bond [ Ref 92 ] is defined as any single bond which is not in a ring and involves only non-hydrogen
atoms. By default, the following types of single bonds are not considered rotatable bonds:</p>
<div class="OptionsBox">
    o Terminal bonds
<br/>    o Bonds attached to triple bonds
<br/>    o Amide C-N bonds
<br/>    o Thioamide C-N bond bonds
<br/>    o Sulfonamide S-N bonds</div>
<p>
</p>
<h2>METHODS</h2>
<dl>
<dt><strong><a name="new" class="item"><strong>new</strong></a></strong></dt>
<dd>
<div class="OptionsBox">
    $RotatableBondsDescriptors = new MolecularDescriptors::
                                 RotatableBondsDescriptors(
                                 %NamesAndValues);</div>
<p>Using specified <em>RotatableBondsDescriptors</em> property names and values hash, <strong>new</strong>
method creates a new object and returns a reference to newly created <strong>RotatableBondsDescriptors</strong>
object. By default, the following properties are initialized:</p>
<div class="OptionsBox">
    Molecule = ''
<br/>    Type = 'RotatableBonds'
<br/>    IgnoreTerminalBonds = 1
<br/>    IgnoreBondsToTripleBonds = 1
<br/>    IgnoreAmideBonds = 1
<br/>    IgnoreThioamideBonds = 1
<br/>    IgnoreSulfonamideBonds = 1
<br/>    @DescriptorNames = ('RotatableBonds')
<br/>    @DescriptorValues = ('None')</div>
<p>Examples:</p>
<div class="OptionsBox">
    $RotatableBondsDescriptors = new MolecularDescriptors::
                                 RotatableBondsDescriptors();</div>
<div class="OptionsBox">
    $RotatableBondsDescriptors = new MolecularDescriptors::
                                 RotatableBondsDescriptors(
                                 'IgnoreAmideBonds' =&gt; 0,
                                 'IgnoreThioamideBonds' =&gt; 0,
                                 'IgnoreSulfonamideBonds' =&gt; 0);</div>
<div class="OptionsBox">
    $RotatableBondsDescriptors-&gt;SetMolecule($Molecule);
<br/>    $RotatableBondsDescriptors-&gt;GenerateDescriptors();
<br/>    print &quot;RotatableBondsDescriptors: $RotatableBondsDescriptors\n&quot;;</div>
</dd>
<dt><strong><a name="generatedescriptors" class="item"><strong>GenerateDescriptors</strong></a></strong></dt>
<dd>
<div class="OptionsBox">
    $RotatableBondsDescriptors-&gt;GenerateDescriptors();</div>
<p>Calculates number of rotatable bonds descriptors in a molecule and returns
<em>RotatableBondsDescriptors</em>.</p>
</dd>
<dt><strong><a name="getdescriptornames" class="item"><strong>GetDescriptorNames</strong></a></strong></dt>
<dd>
<div class="OptionsBox">
    @DescriptorNames = $RotatableBondsDescriptors-&gt;GetDescriptorNames();
<br/>    @DescriptorNames = MolecularDescriptors::RotatableBondsDescriptors::
                       GetDescriptorNames();</div>
<p>Returns all available descriptor names as an array.</p>
</dd>
<dt><strong><a name="stringifyrotatablebondsdescriptors" class="item"><strong>StringifyRotatableBondsDescriptors</strong></a></strong></dt>
<dd>
<div class="OptionsBox">
    $String = $RotatableBondsDescriptors-&gt;StringifyRotatableBondsDescriptors();</div>
<p>Returns a string containing information about <em>RotatableBondsDescriptors</em> object.</p>
</dd>
</dl>
<p>
</p>
<h2>AUTHOR</h2>
<p><a href="mailto:msud@san.rr.com">Manish Sud</a></p>
<p>
</p>
<h2>SEE ALSO</h2>
<p><a href="./MolecularDescriptors.html">MolecularDescriptors.pm</a>,&nbsp<a href="./MolecularDescriptorsGenerator.html">MolecularDescriptorsGenerator.pm</a>
</p>
<p>
</p>
<h2>COPYRIGHT</h2>
<p>Copyright (C) 2015 Manish Sud. All rights reserved.</p>
<p>This file is part of MayaChemTools.</p>
<p>MayaChemTools is free software; you can redistribute it and/or modify it under
the terms of the GNU Lesser General Public License as published by the Free
Software Foundation; either version 3 of the License, or (at your option)
any later version.</p>
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<tr align="left" valign="top"><td width="33%" align="left"><a href="./RingsCountDescriptors.html" title="RingsCountDescriptors.html">Previous</a>&nbsp;&nbsp;<a href="./index.html" title="Table of Contents">TOC</a>&nbsp;&nbsp;<a href="./SLogPAndSMRDescriptors.html" title="SLogPAndSMRDescriptors.html">Next</a></td><td width="34%" align="middle"><strong>March 29, 2015</strong></td><td width="33%" align="right"><strong>MolecularDescriptors::RotatableBondsDescriptors.pm</strong></td></tr>
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