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| author | deepakjadmin |
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| date | Wed, 20 Jan 2016 11:55:01 -0500 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/mayachemtools/docs/modules/html/MolecularDescriptors.html Wed Jan 20 11:55:01 2016 -0500 @@ -0,0 +1,164 @@ +<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>