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1 <html>
2 <head>
3 <title>MayaChemTools:Documentation:MolecularDescriptors::SLogPAndSMRDescriptors.pm</title>
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15 <tr align="left" valign="top"><td width="33%" align="left"><a href="./RotatableBondsDescriptors.html" title="RotatableBondsDescriptors.html">Previous</a>&nbsp;&nbsp;<a href="./index.html" title="Table of Contents">TOC</a>&nbsp;&nbsp;<a href="./TPSADescriptors.html" title="TPSADescriptors.html">Next</a></td><td width="34%" align="middle"><strong>MolecularDescriptors::SLogPAndSMRDescriptors.pm</strong></td><td width="33%" align="right"><a href="././code/SLogPAndSMRDescriptors.html" title="View source code">Code</a>&nbsp;|&nbsp;<a href="./../pdf/SLogPAndSMRDescriptors.pdf" title="PDF US Letter Size">PDF</a>&nbsp;|&nbsp;<a href="./../pdfgreen/SLogPAndSMRDescriptors.pdf" title="PDF US Letter Size with narrow margins: www.changethemargins.com">PDFGreen</a>&nbsp;|&nbsp;<a href="./../pdfa4/SLogPAndSMRDescriptors.pdf" title="PDF A4 Size">PDFA4</a>&nbsp;|&nbsp;<a href="./../pdfa4green/SLogPAndSMRDescriptors.pdf" title="PDF A4 Size with narrow margins: www.changethemargins.com">PDFA4Green</a></td></tr>
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17 </div>
18 <p>
19 </p>
20 <h2>NAME</h2>
21 <p>SLogPAndSMRDescriptors</p>
22 <p>
23 </p>
24 <h2>SYNOPSIS</h2>
25 <p>use MolecularDescriptors::SLogPAndSMRDescriptors;</p>
26 <p>use MolecularDescriptors::SLogPAndSMRDescriptors qw(:all);</p>
27 <p>
28 </p>
29 <h2>DESCRIPTION</h2>
30 <p><strong>SLogPAndSMRDescriptors</strong> class provides the following methods:</p>
31 <p> <a href="#new">new</a>, <a href="#generatedescriptors">GenerateDescriptors</a>, <a href="#getdescriptornames">GetDescriptorNames</a>
32 , <a href="#stringifyslogpandsmrdescriptors">StringifySLogPAndSMRDescriptors</a>
33 </p><p><strong>SLogPAndSMRDescriptors</strong> is derived from <strong>MolecularDescriptors</strong> class which in turn
34 is derived from <strong>ObjectProperty</strong> base class that provides methods not explicitly defined
35 in <strong>SLogPAndSMRDescriptors</strong>, <strong>MolecularDescriptors</strong> or <strong>ObjectProperty</strong> classes using Perl's
36 AUTOLOAD functionality. These methods are generated on-the-fly for a specified object property:</p>
37 <div class="OptionsBox">
38 Set&lt;PropertyName&gt;(&lt;PropertyValue&gt;);
39 <br/> $PropertyValue = Get&lt;PropertyName&gt;();
40 <br/> Delete&lt;PropertyName&gt;();</div>
41 <p>After SLogP atom types [ Ref 89 ] has been assigned to all atoms in a molecule using
42 AtomTypes::SLogPAndSMR.pm module, SLogP (calculated logP) and SMR (calculated molar
43 refractivity) values are calculated by adding up LogP and MR contributions of each atom
44 type.</p>
45 <p>
46 </p>
47 <h2>METHODS</h2>
48 <dl>
49 <dt><strong><a name="new" class="item"><strong>new</strong></a></strong></dt>
50 <dd>
51 <div class="OptionsBox">
52 $NewSLogPAndSMRDescriptors = new MolecularDescriptors::
53 SLogPAndSMRDescriptors(
54 %NamesAndValues);</div>
55 <p>Using specified <em>SLogPAndSMRDescriptors</em> property names and values hash, <strong>new</strong>
56 method creates a new object and returns a reference to newly created <strong>SLogPAndSMRDescriptors</strong>
57 object. By default, the following properties are initialized:</p>
58 <div class="OptionsBox">
59 Molecule = ''
60 <br/> Type = 'SLogPAndSMR'
61 <br/> @DescriptorNames = ('SLogP', 'SMR')
62 <br/> @DescriptorValues = ('None', 'None')</div>
63 <p>Examples:</p>
64 <div class="OptionsBox">
65 $SLogPAndSMRDescriptors = new MolecularDescriptors::
66 SLogPAndSMRDescriptors();</div>
67 <div class="OptionsBox">
68 $SLogPAndSMRDescriptors-&gt;SetMolecule($Molecule);
69 <br/> $SLogPAndSMRDescriptors-&gt;GenerateDescriptors();
70 <br/> print &quot;SLogPAndSMRDescriptors: $SLogPAndSMRDescriptors\n&quot;;</div>
71 </dd>
72 <dt><strong><a name="generatedescriptors" class="item"><strong>GenerateDescriptors</strong></a></strong></dt>
73 <dd>
74 <div class="OptionsBox">
75 $SLogPAndSMRDescriptors-&gt;GenerateDescriptors();</div>
76 <p>Calculate SLogP and SMR values for a molecule and returns <em>SLogPAndSMRDescriptors</em>.</p>
77 </dd>
78 <dt><strong><a name="getdescriptornames" class="item"><strong>GetDescriptorNames</strong></a></strong></dt>
79 <dd>
80 <div class="OptionsBox">
81 @DescriptorNames = $SLogPAndSMRDescriptors-&gt;GetDescriptorNames();
82 <br/> @DescriptorNames = MolecularDescriptors::SLogPAndSMRDescriptors::
83 GetDescriptorNames();</div>
84 <p>Returns all available descriptor names as an array.</p>
85 </dd>
86 <dt><strong><a name="stringifyslogpandsmrdescriptors" class="item"><strong>StringifySLogPAndSMRDescriptors</strong></a></strong></dt>
87 <dd>
88 <div class="OptionsBox">
89 $String = $SLogPAndSMRDescriptors-&gt;StringifySLogPAndSMRDescriptors();</div>
90 <p>Returns a string containing information about <em>SLogPAndSMRDescriptors</em> object.</p>
91 </dd>
92 </dl>
93 <p>
94 </p>
95 <h2>AUTHOR</h2>
96 <p><a href="mailto:msud@san.rr.com">Manish Sud</a></p>
97 <p>
98 </p>
99 <h2>SEE ALSO</h2>
100 <p><a href="./MolecularDescriptors.html">MolecularDescriptors.pm</a>,&nbsp<a href="./MolecularDescriptorsGenerator.html">MolecularDescriptorsGenerator.pm</a>
101 </p>
102 <p>
103 </p>
104 <h2>COPYRIGHT</h2>
105 <p>Copyright (C) 2015 Manish Sud. All rights reserved.</p>
106 <p>This file is part of MayaChemTools.</p>
107 <p>MayaChemTools is free software; you can redistribute it and/or modify it under
108 the terms of the GNU Lesser General Public License as published by the Free
109 Software Foundation; either version 3 of the License, or (at your option)
110 any later version.</p>
111 <p>&nbsp</p><p>&nbsp</p><div class="DocNav">
112 <table width="100%" border=0 cellpadding=0 cellspacing=2>
113 <tr align="left" valign="top"><td width="33%" align="left"><a href="./RotatableBondsDescriptors.html" title="RotatableBondsDescriptors.html">Previous</a>&nbsp;&nbsp;<a href="./index.html" title="Table of Contents">TOC</a>&nbsp;&nbsp;<a href="./TPSADescriptors.html" title="TPSADescriptors.html">Next</a></td><td width="34%" align="middle"><strong>March 29, 2015</strong></td><td width="33%" align="right"><strong>MolecularDescriptors::SLogPAndSMRDescriptors.pm</strong></td></tr>
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