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<html> <head> <title>MayaChemTools:Documentation:MolecularDescriptors::MolecularDescriptors.pm</title> <meta http-equiv="content-type" content="text/html;charset=utf-8"> <link rel="stylesheet" type="text/css" href="../../css/MayaChemTools.css"> </head> <body leftmargin="20" rightmargin="20" topmargin="10" bottommargin="10"> <br/> <center> <a href="http://www.mayachemtools.org" title="MayaChemTools Home"><img src="../../images/MayaChemToolsLogo.gif" border="0" alt="MayaChemTools"></a> </center> <br/> <div class="DocNav"> <table width="100%" border=0 cellpadding=0 cellspacing=2> <tr align="left" valign="top"><td width="33%" align="left"><a href="./MolecularComplexityDescriptors.html" title="MolecularComplexityDescriptors.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <a href="./MolecularDescriptorsGenerator.html" title="MolecularDescriptorsGenerator.html">Next</a></td><td width="34%" align="middle"><strong>MolecularDescriptors::MolecularDescriptors.pm</strong></td><td width="33%" align="right"><a href="././code/MolecularDescriptors.html" title="View source code">Code</a> | <a href="./../pdf/MolecularDescriptors.pdf" title="PDF US Letter Size">PDF</a> | <a href="./../pdfgreen/MolecularDescriptors.pdf" title="PDF US Letter Size with narrow margins: www.changethemargins.com">PDFGreen</a> | <a href="./../pdfa4/MolecularDescriptors.pdf" title="PDF A4 Size">PDFA4</a> | <a href="./../pdfa4green/MolecularDescriptors.pdf" title="PDF A4 Size with narrow margins: www.changethemargins.com">PDFA4Green</a></td></tr> </table> </div> <p> </p> <h2>NAME</h2> <p>MolecularDescriptors - MolecularDescriptors class</p> <p> </p> <h2>SYNOPSIS</h2> <p>use MolecularDescriptors::MolecularDescriptors;</p> <p>use MolecularDescriptors::MolecularDescriptors qw(:all);</p> <p> </p> <h2>DESCRIPTION</h2> <p><strong>MolecularDescriptors</strong> base class used to derive all other molecular descriptors classes provides the following methods:</p> <p>new, AddDescriptorNames, AddDescriptorValues, GetDescriptorNames, GetDescriptorNamesAndValues, GetDescriptorValueByName, GetDescriptorValues, IsDescriptorsGenerationSuccessful, SetDescriptorNames, SetDescriptorValues, SetMolecule, SetType</p> <p><strong>MolecularDescriptors</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> <div class="OptionsBox"> Set<PropertyName>(<PropertyValue>); <br/> $PropertyValue = Get<PropertyName>(); <br/> Delete<PropertyName>();</div> <p> </p> <h2>METHODS</h2> <dl> <dt><strong><a name="new" class="item"><strong>new</strong></a></strong></dt> <dd> <div class="OptionsBox"> $NewMolecularDescriptors = new MolecularDescriptors:: MolecularDescriptors(%NamesAndValues);</div> <p>Using specified <em>MolecularDescriptors</em> property names and values hash, <strong>new</strong> method creates a new object and returns a reference to newly created <strong>MolecularDescriptors</strong> object. By default, following properties are initialized:</p> <div class="OptionsBox"> Molecule = ''; <br/> Type = '';</div> </dd> <dt><strong><a name="adddescriptornames" class="item"><strong>AddDescriptorNames</strong></a></strong></dt> <dd> <div class="OptionsBox"> $MolecularDescriptors->AddDescriptorNames(@Name);</div> <p>Adds specified descriptor <em>Names</em> to the list of available descriptor names and returns <em>MolecularDescriptors</em>.</p> </dd> <dt><strong><a name="adddescriptorvalues" class="item"><strong>AddDescriptorValues</strong></a></strong></dt> <dd> <div class="OptionsBox"> $MolecularDescriptors->AddDescriptorValues(@Values);</div> <p>Adds specified descriptor <em>Values</em> to the list of calculated descriptor values and returns <em>MolecularDescriptors</em>.</p> </dd> <dt><strong><a name="getdescriptornames" class="item"><strong>GetDescriptorNames</strong></a></strong></dt> <dd> <div class="OptionsBox"> @Names = $MolecularDescriptors->GetDescriptorNames();</div> <p>Returns an array containing all available descriptor names.</p> </dd> <dt><strong><a name="getdescriptornamesandvalues" class="item"><strong>GetDescriptorNamesAndValues</strong></a></strong></dt> <dd> <div class="OptionsBox"> %NamesAndValuesReturn = $MolecularDescriptors-> GetDescriptorNamesAndValues();</div> <p>Returns a hash containing all available descriptor names and calculated values.</p> </dd> <dt><strong><a name="getdescriptorvaluebyname" class="item"><strong>GetDescriptorValueByName</strong></a></strong></dt> <dd> <div class="OptionsBox"> $Value = $MolecularDescriptors-> GetDescriptorValueByName($Name);</div> <p>Returns calculated value for a specified descriptor name. A string <strong>None</strong> is returned for unknown descriptor names or for those descriptors whose values haven't been calculated.</p> </dd> <dt><strong><a name="getdescriptorvalues" class="item"><strong>GetDescriptorValues</strong></a></strong></dt> <dd> <div class="OptionsBox"> @Values = $MolecularDescriptors->GetDescriptorValues();</div> <p>Returns an array containing calculated descriptor values for all available descriptors. Unless <strong>CalculateDescriptorsValues</strong> method has been successfully invoked on a <em>MolecularDescriptors</em> object, value of each descriptor corresponds to string <strong>None</strong>.</p> </dd> <dt><strong><a name="isdescriptorsgenerationsuccessful" class="item"><strong>IsDescriptorsGenerationSuccessful</strong></a></strong></dt> <dd> <div class="OptionsBox"> $Status = $MolecularDescriptors-> IsDescriptorsGenerationSuccessful();</div> <p>Returns 1 or 0 based on whether molecular descriptors generation was successful. For a successful molecular descriptors calculation, all available descriptors must have a values other than a string <em>None</em> which are set by <strong>CalculateDescriptorsValues</strong> method after successful completion of descriptors calculation.</p> </dd> <dt><strong><a name="setdescriptornames" class="item"><strong>SetDescriptorNames</strong></a></strong></dt> <dd> <div class="OptionsBox"> $MolecularDescriptors->SetDescriptorNames(@Names);</div> <p>Sets names of available descriptors to specified names and returns <em>MolecularDescriptors</em>.</p> </dd> <dt><strong><a name="setdescriptorvalues" class="item"><strong>SetDescriptorValues</strong></a></strong></dt> <dd> <div class="OptionsBox"> $MolecularDescriptors->SetDescriptorValues(@Values);</div> <p>Sets values of available descriptors to specified values and returns <em>MolecularDescriptors</em>.</p> </dd> <dt><strong><a name="setmolecule" class="item"><strong>SetMolecule</strong></a></strong></dt> <dd> <div class="OptionsBox"> $MolecularDescriptors->SetMolecule($Molecule);</div> <p>Sets molecule to use during calculation of molecular descriptors and returns <em>MolecularDescriptors</em>.</p> </dd> <dt><strong><a name="settype" class="item"><strong>SetType</strong></a></strong></dt> <dd> <div class="OptionsBox"> $MolecularDescriptors->SetType($Type);</div> <p>Sets <em>Type</em> for <em>MolecularDescriptors</em> object and returns <em>MolecularDescriptors</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="./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> <p> </p><p> </p><div class="DocNav"> <table width="100%" border=0 cellpadding=0 cellspacing=2> <tr align="left" valign="top"><td width="33%" align="left"><a href="./MolecularComplexityDescriptors.html" title="MolecularComplexityDescriptors.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <a href="./MolecularDescriptorsGenerator.html" title="MolecularDescriptorsGenerator.html">Next</a></td><td width="34%" align="middle"><strong>March 29, 2015</strong></td><td width="33%" align="right"><strong>MolecularDescriptors::MolecularDescriptors.pm</strong></td></tr> </table> </div> <br /> <center> <img src="../../images/h2o2.png"> </center> </body> </html>