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1 <html>
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3 <title>MayaChemTools:Documentation:MolecularDescriptors::MolecularDescriptors.pm</title>
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15 <tr align="left" valign="top"><td width="33%" align="left"><a href="./MolecularComplexityDescriptors.html" title="MolecularComplexityDescriptors.html">Previous</a>&nbsp;&nbsp;<a href="./index.html" title="Table of Contents">TOC</a>&nbsp;&nbsp;<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>&nbsp;|&nbsp;<a href="./../pdf/MolecularDescriptors.pdf" title="PDF US Letter Size">PDF</a>&nbsp;|&nbsp;<a href="./../pdfgreen/MolecularDescriptors.pdf" title="PDF US Letter Size with narrow margins: www.changethemargins.com">PDFGreen</a>&nbsp;|&nbsp;<a href="./../pdfa4/MolecularDescriptors.pdf" title="PDF A4 Size">PDFA4</a>&nbsp;|&nbsp;<a href="./../pdfa4green/MolecularDescriptors.pdf" title="PDF A4 Size with narrow margins: www.changethemargins.com">PDFA4Green</a></td></tr>
16 </table>
17 </div>
18 <p>
19 </p>
20 <h2>NAME</h2>
21 <p>MolecularDescriptors - MolecularDescriptors class</p>
22 <p>
23 </p>
24 <h2>SYNOPSIS</h2>
25 <p>use MolecularDescriptors::MolecularDescriptors;</p>
26 <p>use MolecularDescriptors::MolecularDescriptors qw(:all);</p>
27 <p>
28 </p>
29 <h2>DESCRIPTION</h2>
30 <p><strong>MolecularDescriptors</strong> base class used to derive all other molecular descriptors classes provides the following methods:</p>
31 <p>new, AddDescriptorNames, AddDescriptorValues, GetDescriptorNames,
32 GetDescriptorNamesAndValues, GetDescriptorValueByName, GetDescriptorValues,
33 IsDescriptorsGenerationSuccessful, SetDescriptorNames, SetDescriptorValues,
34 SetMolecule, SetType</p>
35 <p><strong>MolecularDescriptors</strong> class is derived from <strong>ObjectProperty</strong> base class which provides methods not
36 explicitly defined in <strong>Fingerprints</strong> or <strong>ObjectProperty</strong> classes using Perl's AUTOLOAD functionality.
37 These methods are generated on-the-fly for a specified object property:</p>
38 <div class="OptionsBox">
39 Set&lt;PropertyName&gt;(&lt;PropertyValue&gt;);
40 <br/> $PropertyValue = Get&lt;PropertyName&gt;();
41 <br/> Delete&lt;PropertyName&gt;();</div>
42 <p>
43 </p>
44 <h2>METHODS</h2>
45 <dl>
46 <dt><strong><a name="new" class="item"><strong>new</strong></a></strong></dt>
47 <dd>
48 <div class="OptionsBox">
49 $NewMolecularDescriptors = new MolecularDescriptors::
50 MolecularDescriptors(%NamesAndValues);</div>
51 <p>Using specified <em>MolecularDescriptors</em> property names and values hash, <strong>new</strong> method creates a new object
52 and returns a reference to newly created <strong>MolecularDescriptors</strong> object. By default, following properties are
53 initialized:</p>
54 <div class="OptionsBox">
55 Molecule = '';
56 <br/> Type = '';</div>
57 </dd>
58 <dt><strong><a name="adddescriptornames" class="item"><strong>AddDescriptorNames</strong></a></strong></dt>
59 <dd>
60 <div class="OptionsBox">
61 $MolecularDescriptors-&gt;AddDescriptorNames(@Name);</div>
62 <p>Adds specified descriptor <em>Names</em> to the list of available descriptor names and returns
63 <em>MolecularDescriptors</em>.</p>
64 </dd>
65 <dt><strong><a name="adddescriptorvalues" class="item"><strong>AddDescriptorValues</strong></a></strong></dt>
66 <dd>
67 <div class="OptionsBox">
68 $MolecularDescriptors-&gt;AddDescriptorValues(@Values);</div>
69 <p>Adds specified descriptor <em>Values</em> to the list of calculated descriptor values and returns
70 <em>MolecularDescriptors</em>.</p>
71 </dd>
72 <dt><strong><a name="getdescriptornames" class="item"><strong>GetDescriptorNames</strong></a></strong></dt>
73 <dd>
74 <div class="OptionsBox">
75 @Names = $MolecularDescriptors-&gt;GetDescriptorNames();</div>
76 <p>Returns an array containing all available descriptor names.</p>
77 </dd>
78 <dt><strong><a name="getdescriptornamesandvalues" class="item"><strong>GetDescriptorNamesAndValues</strong></a></strong></dt>
79 <dd>
80 <div class="OptionsBox">
81 %NamesAndValuesReturn = $MolecularDescriptors-&gt;
82 GetDescriptorNamesAndValues();</div>
83 <p>Returns a hash containing all available descriptor names and calculated values.</p>
84 </dd>
85 <dt><strong><a name="getdescriptorvaluebyname" class="item"><strong>GetDescriptorValueByName</strong></a></strong></dt>
86 <dd>
87 <div class="OptionsBox">
88 $Value = $MolecularDescriptors-&gt;
89 GetDescriptorValueByName($Name);</div>
90 <p>Returns calculated value for a specified descriptor name. A string <strong>None</strong> is returned for
91 unknown descriptor names or for those descriptors whose values haven't been calculated.</p>
92 </dd>
93 <dt><strong><a name="getdescriptorvalues" class="item"><strong>GetDescriptorValues</strong></a></strong></dt>
94 <dd>
95 <div class="OptionsBox">
96 @Values = $MolecularDescriptors-&gt;GetDescriptorValues();</div>
97 <p>Returns an array containing calculated descriptor values for all available descriptors.
98 Unless <strong>CalculateDescriptorsValues</strong> method has been successfully invoked on a
99 <em>MolecularDescriptors</em> object, value of each descriptor corresponds to string <strong>None</strong>.</p>
100 </dd>
101 <dt><strong><a name="isdescriptorsgenerationsuccessful" class="item"><strong>IsDescriptorsGenerationSuccessful</strong></a></strong></dt>
102 <dd>
103 <div class="OptionsBox">
104 $Status = $MolecularDescriptors-&gt;
105 IsDescriptorsGenerationSuccessful();</div>
106 <p>Returns 1 or 0 based on whether molecular descriptors generation was successful.
107 For a successful molecular descriptors calculation, all available descriptors must have
108 a values other than a string <em>None</em> which are set by <strong>CalculateDescriptorsValues</strong>
109 method after successful completion of descriptors calculation.</p>
110 </dd>
111 <dt><strong><a name="setdescriptornames" class="item"><strong>SetDescriptorNames</strong></a></strong></dt>
112 <dd>
113 <div class="OptionsBox">
114 $MolecularDescriptors-&gt;SetDescriptorNames(@Names);</div>
115 <p>Sets names of available descriptors to specified names and returns <em>MolecularDescriptors</em>.</p>
116 </dd>
117 <dt><strong><a name="setdescriptorvalues" class="item"><strong>SetDescriptorValues</strong></a></strong></dt>
118 <dd>
119 <div class="OptionsBox">
120 $MolecularDescriptors-&gt;SetDescriptorValues(@Values);</div>
121 <p>Sets values of available descriptors to specified values and returns <em>MolecularDescriptors</em>.</p>
122 </dd>
123 <dt><strong><a name="setmolecule" class="item"><strong>SetMolecule</strong></a></strong></dt>
124 <dd>
125 <div class="OptionsBox">
126 $MolecularDescriptors-&gt;SetMolecule($Molecule);</div>
127 <p>Sets molecule to use during calculation of molecular descriptors and returns <em>MolecularDescriptors</em>.</p>
128 </dd>
129 <dt><strong><a name="settype" class="item"><strong>SetType</strong></a></strong></dt>
130 <dd>
131 <div class="OptionsBox">
132 $MolecularDescriptors-&gt;SetType($Type);</div>
133 <p>Sets <em>Type</em> for <em>MolecularDescriptors</em> object and returns <em>MolecularDescriptors</em>.</p>
134 </dd>
135 </dl>
136 <p>
137 </p>
138 <h2>AUTHOR</h2>
139 <p><a href="mailto:msud@san.rr.com">Manish Sud</a></p>
140 <p>
141 </p>
142 <h2>SEE ALSO</h2>
143 <p><a href="./MolecularDescriptorsGenerator.html">MolecularDescriptorsGenerator.pm</a>
144 </p>
145 <p>
146 </p>
147 <h2>COPYRIGHT</h2>
148 <p>Copyright (C) 2015 Manish Sud. All rights reserved.</p>
149 <p>This file is part of MayaChemTools.</p>
150 <p>MayaChemTools is free software; you can redistribute it and/or modify it under
151 the terms of the GNU Lesser General Public License as published by the Free
152 Software Foundation; either version 3 of the License, or (at your option)
153 any later version.</p>
154 <p>&nbsp</p><p>&nbsp</p><div class="DocNav">
155 <table width="100%" border=0 cellpadding=0 cellspacing=2>
156 <tr align="left" valign="top"><td width="33%" align="left"><a href="./MolecularComplexityDescriptors.html" title="MolecularComplexityDescriptors.html">Previous</a>&nbsp;&nbsp;<a href="./index.html" title="Table of Contents">TOC</a>&nbsp;&nbsp;<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>
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