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| date | Thu, 15 Dec 2016 14:18:03 -0500 |
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<html> <head> <title>MayaChemTools:Documentation:AtomicDescriptors::EStateValuesDescriptors.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="./AtomicDescriptors.html" title="AtomicDescriptors.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <a href="./AtomicInvariantsAtomTypes.html" title="AtomicInvariantsAtomTypes.html">Next</a></td><td width="34%" align="middle"><strong>AtomicDescriptors::EStateValuesDescriptors.pm</strong></td><td width="33%" align="right"><a href="././code/EStateValuesDescriptors.html" title="View source code">Code</a> | <a href="./../pdf/EStateValuesDescriptors.pdf" title="PDF US Letter Size">PDF</a> | <a href="./../pdfgreen/EStateValuesDescriptors.pdf" title="PDF US Letter Size with narrow margins: www.changethemargins.com">PDFGreen</a> | <a href="./../pdfa4/EStateValuesDescriptors.pdf" title="PDF A4 Size">PDFA4</a> | <a href="./../pdfa4green/EStateValuesDescriptors.pdf" title="PDF A4 Size with narrow margins: www.changethemargins.com">PDFA4Green</a></td></tr> </table> </div> <p> </p> <h2>NAME</h2> <p>EStateValuesDescriptors</p> <p> </p> <h2>SYNOPSIS</h2> <p>use AtomicDescriptors::EStateValuesDescriptors;</p> <p>use AtomicDescriptors::EStateValuesDescriptors qw(:all);</p> <p> </p> <h2>DESCRIPTION</h2> <p><strong>EStateValuesDescriptors</strong> class provides the following methods:</p> <p> <a href="#new">new</a>, <a href="#generatedescriptors">GenerateDescriptors</a>, <a href="#stringifyestatevaluesdescriptors">StringifyEStateValuesDescriptors</a> </p><p><strong>EStateValuesDescriptors</strong> is derived from <strong>AtomicValues</strong> class which in turn is derived from <strong>ObjectProperty</strong> base class that provides methods not explicitly defined in <strong>EStateValuesDescriptors</strong>, <strong>AtomicValues</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>For calculation of electrotopological state (E-state) values for non-hydrogen atoms:</p> <p>Let:</p> <div class="OptionsBox"> N = Principal quantum number or period number corresponding to <br/> element symbol</div> <div class="OptionsBox"> Sigma = Number of sigma electrons involves in bonds to hydrogen and non-hydrogen atoms attached to atom = Number of sigma bonds to hydrogen and non-hydrogen atoms attached to atom <br/> PI = Number of PI electrons involved in bonds to non-hydrogen atoms attached to atom = Number of PI bonds to non-hydrogen atoms attached to atom</div> <div class="OptionsBox"> LP = Number of lone pair electrons on atom</div> <div class="OptionsBox"> Zv = Number of electrons in valence shell of atom</div> <div class="OptionsBox"> X = Number of non-hydrogen atom neighbors or heavy atoms attached <br/> to atom <br/> H = Number of implicit and explicit hydrogens for atom</div> <div class="OptionsBox"> Delta = Number of sigma electrons involved to bonds to non-hydrogen atoms <br/> DeltaV = ValenceDelta = Number of valence shell electrons not involved in bonding to hydrogen atoms</div> <div class="OptionsBox"> Ii = Intrinsic state value for atom i</div> <div class="OptionsBox"> DeltaIi = Sum of perturbations to intrinsic state value Ii of atom i by all other atoms besides atom i</div> <div class="OptionsBox"> DeltaIij = Perturbation to intrinsic state value Ii of atom i by atom j</div> <div class="OptionsBox"> Dij = Graph/bond distance between atom i and j <br/> Rij = Dij + 1</div> <div class="OptionsBox"> Si = E-state value for atom i</div> <p>Then:</p> <div class="OptionsBox"> Delta = Sigma - H = X</div> <div class="OptionsBox"> DeltaV = Zv - H = Sigma + PI + LP - H</div> <div class="OptionsBox"> Ii = ( ( ( 2 / N ) ** 2 ) * DeltaV + 1 ) / Delta</div> <div class="OptionsBox"> DeltaIi = SUM ( (Ii - Ij) / (Rij ** 2) ) for j = 1 to num of atoms skipping atom i</div> <div class="OptionsBox"> Si = Ii + DeltaIi</div> <p>The current release of MayaChemTools doesn't support calculation of E-state values [ Ref 75-78 ] for hydrogens.</p> <p> </p> <h2>METHODS</h2> <dl> <dt><strong><a name="new" class="item"><strong>new</strong></a></strong></dt> <dd> <div class="OptionsBox"> $NewEStateValuesDescriptors = new AtomicDescriptors:: EStateValuesDescriptors(%NamesAndValues);</div> <p>Using specified <em>EStateValuesDescriptors</em> property names and values hash, <strong>new</strong> method creates a new object and returns a reference to newly created <strong>EStateValuesDescriptors</strong> object. By default, the following properties are initialized:</p> <div class="OptionsBox"> Molecule = '' <br/> Type = 'EState' <br/> IgnoreHydrogens = 1</div> <p>Examples:</p> <div class="OptionsBox"> $EStateValuesDescriptors = new AtomicDescriptors::EStateValuesDescriptors( 'Molecule' => $Molecule, 'IgnoreHydrogens' => 1);</div> </dd> <dt><strong><a name="generatedescriptors" class="item"><strong>GenerateDescriptors</strong></a></strong></dt> <dd> <div class="OptionsBox"> $EStateValuesDescriptors->GenerateDescriptors();</div> <p>Calculates E-state atomic descriptors for all the atoms in a molecule and returns <em>EStateValuesDescriptors</em>.</p> </dd> <dt><strong><a name="stringifyestatevaluesdescriptors" class="item"><strong>StringifyEStateValuesDescriptors</strong></a></strong></dt> <dd> <div class="OptionsBox"> $String = $EStateValuesDescriptors->StringifyEStateValuesDescriptors();</div> <p>Returns a string containing information about <em>EStateValuesDescriptors</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="./AtomicDescriptors.html">AtomicDescriptors.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="./AtomicDescriptors.html" title="AtomicDescriptors.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <a href="./AtomicInvariantsAtomTypes.html" title="AtomicInvariantsAtomTypes.html">Next</a></td><td width="34%" align="middle"><strong>March 29, 2015</strong></td><td width="33%" align="right"><strong>AtomicDescriptors::EStateValuesDescriptors.pm</strong></td></tr> </table> </div> <br /> <center> <img src="../../images/h2o2.png"> </center> </body> </html>