Mercurial > repos > deepakjadmin > mayatool3_test3
diff mayachemtools/docs/modules/html/AtomicDescriptors.html @ 0:73ae111cf86f draft
Uploaded
| author | deepakjadmin |
|---|---|
| date | Wed, 20 Jan 2016 11:55:01 -0500 |
| parents | |
| children |
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/mayachemtools/docs/modules/html/AtomicDescriptors.html Wed Jan 20 11:55:01 2016 -0500 @@ -0,0 +1,114 @@ +<html> +<head> +<title>MayaChemTools:Documentation:AtomicDescriptors::AtomicDescriptors.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="./Atom.html" title="Atom.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <a href="./EStateValuesDescriptors.html" title="EStateValuesDescriptors.html">Next</a></td><td width="34%" align="middle"><strong>AtomicDescriptors::AtomicDescriptors.pm</strong></td><td width="33%" align="right"><a href="././code/AtomicDescriptors.html" title="View source code">Code</a> | <a href="./../pdf/AtomicDescriptors.pdf" title="PDF US Letter Size">PDF</a> | <a href="./../pdfgreen/AtomicDescriptors.pdf" title="PDF US Letter Size with narrow margins: www.changethemargins.com">PDFGreen</a> | <a href="./../pdfa4/AtomicDescriptors.pdf" title="PDF A4 Size">PDFA4</a> | <a href="./../pdfa4green/AtomicDescriptors.pdf" title="PDF A4 Size with narrow margins: www.changethemargins.com">PDFA4Green</a></td></tr> +</table> +</div> +<p> +</p> +<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> +<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"> + $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> +<div class="OptionsBox"> + $Value = $AtomicDescriptors->GetDescriptorValue($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> +<div class="OptionsBox"> + %Values = $AtomicDescriptors->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> +<div class="OptionsBox"> + $Status = $AtomicDescriptors-> + 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> +<div class="OptionsBox"> + $AtomicDescriptors->SetDescriptorValue($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> +<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="./Atom.html" title="Atom.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <a href="./EStateValuesDescriptors.html" title="EStateValuesDescriptors.html">Next</a></td><td width="34%" align="middle"><strong>March 29, 2015</strong></td><td width="33%" align="right"><strong>AtomicDescriptors::AtomicDescriptors.pm</strong></td></tr> +</table> +</div> +<br /> +<center> +<img src="../../images/h2o2.png"> +</center> +</body> +</html>