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<h2>NAME</h2>
<p>TPSADescriptors</p>
<p>
</p>
<h2>SYNOPSIS</h2>
<p>use MolecularDescriptors::TPSADescriptors;</p>
<p>use MolecularDescriptors::TPSADescriptors qw(:all);</p>
<p>
</p>
<h2>DESCRIPTION</h2>
<p><strong>TPSADescriptors</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="#stringifytpsadescriptors">StringifyTPSADescriptors</a>
</p><p><strong>TPSADescriptors</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>TPSADescriptors</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>After Topological Polar Surface Area (TPSA) atom types [ Ref 90-91 ] has been assigned
to appropriate atoms in a molecule using AtomTypes::TPSAAtomTypes.pm module,  TPSA value
is calculated by adding up contributions of each appropriate atom type.</p>
<p>By default, MayaChemTools only uses nitrogen and oxygen atoms during calculation
of TPSA and ignores phosphorous and sulfur atoms. [ Ref 90 - 91 ]</p>
<p>
</p>
<h2>METHODS</h2>
<dl>
<dt><strong><a name="new" class="item"><strong>new</strong></a></strong></dt>
<dd>
<div class="OptionsBox">
    $NewTPSADescriptors = new MolecularDescriptors::TPSADescriptors(
                                                   %NamesAndValues);</div>
<p>Using specified <em>TPSADescriptors</em> property names and values hash, <strong>new</strong>
method creates a new object and returns a reference to newly created <strong>TPSADescriptors</strong>
object. By default, the following properties are initialized:</p>
<div class="OptionsBox">
    Molecule = ''
<br/>    Type = 'TPSA'
<br/>    IgnorePhosphorus = 1
<br/>    IgnoreSulfur = 1
<br/>    @DescriptorNames = ('TPSA')
<br/>    @DescriptorValues = ('None')</div>
<p>Examples:</p>
<div class="OptionsBox">
    $TPSADescriptors = new MolecularDescriptors::TPSADescriptors(
                              'Molecule' =&gt; $Molecule);</div>
<div class="OptionsBox">
    $TPSADescriptors = new MolecularDescriptors::TPSADescriptors();</div>
<div class="OptionsBox">
    $TPSADescriptors = new MolecularDescriptors::TPSADescriptors(
                              'IgnorePhosphorus' =&gt; 0,
                              'IgnoreSulfur' =&gt; 0);</div>
<div class="OptionsBox">
    $TPSADescriptors-&gt;SetMolecule($Molecule);
<br/>    $TPSADescriptors-&gt;GenerateDescriptors();
<br/>    print &quot;TPSADescriptors: $TPSADescriptors\n&quot;;</div>
</dd>
<dt><strong><a name="generatedescriptors" class="item"><strong>GenerateDescriptors</strong></a></strong></dt>
<dd>
<div class="OptionsBox">
    $TPSADescriptors-&gt;GenerateDescriptors();</div>
<p>Calculate TPSA value for a molecule and returns <em>TPSADescriptors</em>.</p>
</dd>
<dt><strong><a name="getdescriptornames" class="item"><strong>GetDescriptorNames</strong></a></strong></dt>
<dd>
<div class="OptionsBox">
    @DescriptorNames = $TPSADescriptors-&gt;GetDescriptorNames();
<br/>    @DescriptorNames = MolecularDescriptors::TPSADescriptors::
                       GetDescriptorNames();</div>
<p>Returns all available descriptor names as an array.</p>
</dd>
<dt><strong><a name="stringifytpsadescriptors" class="item"><strong>StringifyTPSADescriptors</strong></a></strong></dt>
<dd>
<div class="OptionsBox">
    $String = $TPSADescriptors-&gt;StringifyTPSADescriptors();</div>
<p>Returns a string containing information about <em>TPSADescriptors</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="./SLogPAndSMRDescriptors.html" title="SLogPAndSMRDescriptors.html">Previous</a>&nbsp;&nbsp;<a href="./index.html" title="Table of Contents">TOC</a>&nbsp;&nbsp;<a href="./WeightAndMassDescriptors.html" title="WeightAndMassDescriptors.html">Next</a></td><td width="34%" align="middle"><strong>March 29, 2015</strong></td><td width="33%" align="right"><strong>MolecularDescriptors::TPSADescriptors.pm</strong></td></tr>
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