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+<html>
+<head>
+<title>MayaChemTools:Documentation:Fingerprints::EStateIndiciesFingerprints.pm</title>
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+<a href="http://www.mayachemtools.org" title="MayaChemTools Home"><img src="../../images/MayaChemToolsLogo.gif" border="0" alt="MayaChemTools"></a>
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+<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="./AtomTypesFingerprints.html" title="AtomTypesFingerprints.html">Previous</a>&nbsp;&nbsp;<a href="./index.html" title="Table of Contents">TOC</a>&nbsp;&nbsp;<a href="./ExtendedConnectivityFingerprints.html" title="ExtendedConnectivityFingerprints.html">Next</a></td><td width="34%" align="middle"><strong>Fingerprints::EStateIndiciesFingerprints.pm</strong></td><td width="33%" align="right"><a href="././code/EStateIndiciesFingerprints.html" title="View source code">Code</a>&nbsp;|&nbsp;<a href="./../pdf/EStateIndiciesFingerprints.pdf" title="PDF US Letter Size">PDF</a>&nbsp;|&nbsp;<a href="./../pdfgreen/EStateIndiciesFingerprints.pdf" title="PDF US Letter Size with narrow margins: www.changethemargins.com">PDFGreen</a>&nbsp;|&nbsp;<a href="./../pdfa4/EStateIndiciesFingerprints.pdf" title="PDF A4 Size">PDFA4</a>&nbsp;|&nbsp;<a href="./../pdfa4green/EStateIndiciesFingerprints.pdf" title="PDF A4 Size with narrow margins: www.changethemargins.com">PDFA4Green</a></td></tr>
+</table>
+</div>
+<p>
+</p>
+<h2>NAME</h2>
+<p>EStateIndiciesFingerprints</p>
+<p>
+</p>
+<h2>SYNOPSIS</h2>
+<p>use Fingerprints::EStateIndiciesFingerprints;</p>
+<p>use Fingerprints::EStateIndiciesFingerprints qw(:all);</p>
+<p>
+</p>
+<h2>DESCRIPTION</h2>
+<p><strong>EStateIndiciesFingerprints</strong> [ Ref 75-78 ] class provides the following methods:</p>
+<p> <a href="#new">new</a>, <a href="#generatefingerprints">GenerateFingerprints</a>, <a href="#getdescription">GetDescription</a>, <a href="#setestateatomtypessettouse">SetEStateAtomTypesSetToUse</a>
+, <a href="#setvaluesprecision">SetValuesPrecision</a>, <a href="#stringifyestateindiciesfingerprints">StringifyEStateIndiciesFingerprints</a>
+</p><p><strong>EStateIndiciesFingerprints</strong> is derived from <strong>Fingerprints</strong> class which in turn
+is  derived from <strong>ObjectProperty</strong> base class that provides methods not explicitly defined
+in <strong>AtomNeighborhoodsFingerprints</strong>, <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&lt;PropertyName&gt;(&lt;PropertyValue&gt;);
+<br/>    $PropertyValue = Get&lt;PropertyName&gt;();
+<br/>    Delete&lt;PropertyName&gt;();</div>
+<p>E-state atom types are assigned to all non-hydrogen atoms in a molecule using module
+AtomTypes::EStateAtomTypes.pm and E-state values are calculated using module
+AtomicDescriptors::EStateValues.pm. Using E-state atom types and E-state values,
+<strong>EStateIndiciesFingerprints</strong> constituting sum of E-state values for E-sate atom types
+are generated.</p>
+<p>Two types of E-state atom types set size are allowed:</p>
+<div class="OptionsBox">
+    ArbitrarySize - Corresponds to only E-state atom types detected
+                    in molecule
+<br/>    FixedSize - Corresponds to fixed number of E-state atom types previously
+                defined</div>
+<p>Module AtomTypes::EStateAtomTypes.pm, used to assign E-state atom types to
+non-hydrogen atoms in the molecule, is able to assign atom types to any valid
+atom group. However, for <em>FixedSize</em> value of <strong>EStateAtomTypesSetToUse</strong>, only a
+fixed set of E-state atom types corresponding to specific atom groups [ Appendix III in
+Ref 77 ] are used for fingerprints.</p>
+<p>The fixed size E-state atom type set size used during generation of fingerprints contains
+87 E-state non-hydrogen atom types in EStateAtomTypes.csv data file distributed with
+MayaChemTools.</p>
+<p>Combination of Type and EStateAtomTypesSetToUse allow generation of 2 different types of
+E-state indicies fingerprints:</p>
+<div class="OptionsBox">
+    Type                        EStateAtomTypesSetToUse</div>
+<div class="OptionsBox">
+    EStateIndicies              ArbitrarySize      [ default fingerprints ]
+<br/>    EStateIndicies              FixedSize</div>
+<p>The current release of MayaChemTools generates the following types of E-state
+fingerprints vector strings:</p>
+<div class="OptionsBox">
+    FingerprintsVector;EStateIndicies:ArbitrarySize;11;NumericalValues;IDs
+<br/>    AndValuesString;SaaCH SaasC SaasN SdO SdssC SsCH3 SsF SsOH SssCH2 SssN
+<br/>    H SsssCH;24.778 4.387 1.993 25.023 -1.435 3.975 14.006 29.759 -0.073 3
+<br/>    .024 -2.270</div>
+<div class="OptionsBox">
+    FingerprintsVector;EStateIndicies:FixedSize;87;OrderedNumericalValues;
+<br/>    ValuesString;0 0 0 0 0 0 0 3.975 0 -0.073 0 0 24.778 -2.270 0 0 -1.435
+<br/>    4.387 0 0 0 0 0 0 3.024 0 0 0 0 0 0 0 1.993 0 29.759 25.023 0 0 0 0 1
+<br/>    4.006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
+<br/>    0 0 0 0 0 0 0 0 0 0 0 0 0 0</div>
+<div class="OptionsBox">
+    FingerprintsVector;EStateIndicies:FixedSize;87;OrderedNumericalValues;
+<br/>    IDsAndValuesString;SsLi SssBe SssssBem SsBH2 SssBH SsssB SssssBm SsCH3
+<br/>    SdCH2 SssCH2 StCH SdsCH SaaCH SsssCH SddC StsC SdssC SaasC SaaaC Sssss
+<br/>    C SsNH3p SsNH2 SssNH2p SdNH SssNH SaaNH StN SsssNHp SdsN SaaN SsssN Sd
+<br/>    0 0 0 0 0 0 0 3.975 0 -0.073 0 0 24.778 -2.270 0 0 -1.435 4.387 0 0 0
+<br/>    0 0 0 3.024 0 0 0 0 0 0 0 1.993 0 29.759 25.023 0 0 0 0 14.006 0 0 0 0
+<br/>    0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0...</div>
+<p>
+</p>
+<h2>METHODS</h2>
+<dl>
+<dt><strong><a name="new" class="item"><strong>new</strong></a></strong></dt>
+<dd>
+<div class="OptionsBox">
+    $EStateIndiciesFingerprints = new EStateIndiciesFingerprints(%NamesAndValues);</div>
+<p>Using specified <em>EStateIndiciesFingerprints</em> property names and values hash, <strong>new</strong> method creates a new object
+and returns a reference to newly created <strong>PathLengthFingerprints</strong> object. By default, the
+following properties are initialized:</p>
+<div class="OptionsBox">
+    Molecule = '';
+<br/>    Type = 'EStateIndicies'
+<br/>    EStateAtomTypesSetToUse = 'ArbitrarySize'
+<br/>    ValuesPrecision = 3</div>
+<p>Examples:</p>
+<div class="OptionsBox">
+    $EStateIndiciesFingerprints = new AtomTypesFingerprints(
+                              'Molecule' =&gt; $Molecule,
+                              'EStateAtomTypesSetToUse' =&gt;
+                                              'ArbitrarySize');</div>
+<div class="OptionsBox">
+    $EStateIndiciesFingerprints = new AtomTypesFingerprints(
+                              'Molecule' =&gt; $Molecule,
+                              'EStateAtomTypesSetToUse' =&gt;
+                                              'FixedSize');</div>
+<div class="OptionsBox">
+    $EStateIndiciesFingerprints-&gt;GenerateFingerprints();
+<br/>    print &quot;$EStateIndiciesFingerprints\n&quot;;</div>
+</dd>
+<dt><strong><a name="generatefingerprints" class="item"><strong>GenerateFingerprints</strong></a></strong></dt>
+<dd>
+<div class="OptionsBox">
+    $EStateIndiciesFingerprints = $EStateIndiciesFingerprints-&gt;
+                                  GenerateEStateIndiciesFingerprints();</div>
+<p>Generates EState keys fingerprints and returns <em>EStateIndiciesFingerprints</em>.</p>
+</dd>
+<dt><strong><a name="getdescription" class="item"><strong>GetDescription</strong></a></strong></dt>
+<dd>
+<div class="OptionsBox">
+    $Description = $EStateIndiciesFingerprints-&gt;GetDescription();</div>
+<p>Returns a string containing description of EState keys fingerprints.</p>
+</dd>
+<dt><strong><a name="setestateatomtypessettouse" class="item"><strong>SetEStateAtomTypesSetToUse</strong></a></strong></dt>
+<dd>
+<div class="OptionsBox">
+    $EStateIndiciesFingerprints-&gt;SetEStateAtomTypesSetToUse($Value);</div>
+<p>Sets <em>Value</em> of <em>EStateAtomTypesSetToUse</em> and returns <em>EStateIndiciesFingerprints</em>.
+Possible values: <em>ArbitrarySize or FixedSize</em>. Default value: <em>ArbitrarySize</em>.</p>
+</dd>
+<dt><strong><a name="setvaluesprecision" class="item"><strong>SetValuesPrecision</strong></a></strong></dt>
+<dd>
+<div class="OptionsBox">
+    $EStateIndiciesFingerprints-&gt;SetValuesPrecision($Precision);</div>
+<p>Sets precesion of E-state values to use during generation of E-state indices fingerprints
+and returns <em>EStateIndiciesFingerprints</em>. Possible values: <em>Positive integers</em>.
+Default value: <em>3</em>.</p>
+</dd>
+<dt><strong><a name="stringifyestateindiciesfingerprints" class="item"><strong>StringifyEStateIndiciesFingerprints</strong></a></strong></dt>
+<dd>
+<div class="OptionsBox">
+    $String = $EStateIndiciesFingerprints-&gt;StringifyEStateIndiciesFingerprints();</div>
+<p>Returns a string containing information about <em>EStateIndiciesFingerprints</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="./Fingerprints.html">Fingerprints.pm</a>,&nbsp<a href="./FingerprintsStringUtil.html">FingerprintsStringUtil.pm</a>,&nbsp<a href="./AtomNeighborhoodsFingerprints.html">AtomNeighborhoodsFingerprints.pm</a>,&nbsp<a href="./AtomTypesFingerprints.html">AtomTypesFingerprints.pm</a>,&nbsp
+<a href="./ExtendedConnectivityFingerprints.html">ExtendedConnectivityFingerprints.pm</a>,&nbsp<a href="./MACCSKeys.html">MACCSKeys.pm</a>,&nbsp<a href="./PathLengthFingerprints.html">PathLengthFingerprints.pm</a>,&nbsp
+<a href="./TopologicalAtomPairsFingerprints.html">TopologicalAtomPairsFingerprints.pm</a>,&nbsp<a href="./TopologicalAtomTripletsFingerprints.html">TopologicalAtomTripletsFingerprints.pm</a>,&nbsp
+<a href="./TopologicalAtomTorsionsFingerprints.html">TopologicalAtomTorsionsFingerprints.pm</a>,&nbsp<a href="./TopologicalPharmacophoreAtomPairsFingerprints.html">TopologicalPharmacophoreAtomPairsFingerprints.pm</a>,&nbsp
+<a href="./TopologicalPharmacophoreAtomTripletsFingerprints.html">TopologicalPharmacophoreAtomTripletsFingerprints.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>&nbsp</p><p>&nbsp</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="./AtomTypesFingerprints.html" title="AtomTypesFingerprints.html">Previous</a>&nbsp;&nbsp;<a href="./index.html" title="Table of Contents">TOC</a>&nbsp;&nbsp;<a href="./ExtendedConnectivityFingerprints.html" title="ExtendedConnectivityFingerprints.html">Next</a></td><td width="34%" align="middle"><strong>March 29, 2015</strong></td><td width="33%" align="right"><strong>Fingerprints::EStateIndiciesFingerprints.pm</strong></td></tr>
+</table>
+</div>
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