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<h2>NAME</h2>
<p>AtomicDescriptors - AtomicDescriptors class</p>
<p>
</p>
<h2>SYNOPSIS</h2>
<p>use AtomicDescriptors::AtomicDescriptors;</p>
<p>use AtomicDescriptors::AtomicDescriptors qw(:all);</p>
<p>
</p>
<h2>DESCRIPTION</h2>
<p><strong>AtomicDescriptors</strong> base class used to derive all other atomic descriptors classes provides the following methods:</p>
<p>new, GetDescriptorValue, GetDescriptorValues,
IsDescriptorsGenerationSuccessful, SetDescriptorValue</p>
<p><strong>AtomicDescriptors</strong> class is  derived from <strong>ObjectProperty</strong> base class which provides methods not
explicitly defined in <strong>Fingerprints</strong> or <strong>ObjectProperty</strong> classes using Perl's AUTOLOAD functionality.
These methods are generated on-the-fly for a specified object property:</p>
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    Set&lt;PropertyName&gt;(&lt;PropertyValue&gt;);
<br/>    $PropertyValue = Get&lt;PropertyName&gt;();
<br/>    Delete&lt;PropertyName&gt;();</div>
<p>
</p>
<h2>METHODS</h2>
<dl>
<dt><strong><a name="new" class="item"><strong>new</strong></a></strong></dt>
<dd>
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    $NewAtomicDescriptors = new AtomicDescriptors::
                            AtomicDescriptors(%NamesAndValues);</div>
<p>Using specified <em>AtomicDescriptors</em> property names and values hash, <strong>new</strong> method creates a new object
and returns a reference to newly created <strong>AtomicDescriptors</strong> object. By default, following properties are
initialized:</p>
<div class="OptionsBox">
    Molecule = '';
<br/>    Type = '';
<br/>    IgnoreHydrogens = 0;</div>
</dd>
<dt><strong><a name="getdescriptorvalue" class="item"><strong>GetDescriptorValue</strong></a></strong></dt>
<dd>
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    $Value = $AtomicDescriptors-&gt;GetDescriptorValue($Atom);</div>
<p>Returns calculated atomic descriptor <em>Value</em> for specified <em>Atom</em>.</p>
</dd>
<dt><strong><a name="getdescriptorvalues" class="item"><strong>GetDescriptorValues</strong></a></strong></dt>
<dd>
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    %Values = $AtomicDescriptors-&gt;GetDescriptorValues();</div>
<p>Returns calculated atomic descriptor values for all atoms as a hash with atom ID
and atomic descriptor values as key/value pairs.</p>
</dd>
<dt><strong><a name="isdescriptorsgenerationsuccessful" class="item"><strong>IsDescriptorsGenerationSuccessful</strong></a></strong></dt>
<dd>
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    $Status = $AtomicDescriptors-&gt;
              IsDescriptorsGenerationSuccessful();</div>
<p>Returns 1 or 0 based on whether atomic desctiptors calculations was successful.
For a successful atomic descriptors calculation, all atoms must have a value of other
than a string <em>None</em>.</p>
</dd>
<dt><strong><a name="setdescriptorvalue" class="item"><strong>SetDescriptorValue</strong></a></strong></dt>
<dd>
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    $AtomicDescriptors-&gt;SetDescriptorValue($Atom, $Value);</div>
<p>Sets specified atomic descriptor <em>Value</em> for <em>Atom</em> and returns <em>$AtomicDescriptors</em>.</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="./demo.html">demo</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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author	deepakjadmin
date	Thu, 15 Dec 2016 14:18:03 -0500
parents	73ae111cf86f
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