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1 <html>
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3 <title>MayaChemTools:Documentation:MolecularDescriptors::WeightAndMassDescriptors.pm</title>
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15 <tr align="left" valign="top"><td width="33%" align="left"><a href="./TPSADescriptors.html" title="TPSADescriptors.html">Previous</a>&nbsp;&nbsp;<a href="./index.html" title="Table of Contents">TOC</a>&nbsp;&nbsp;<a href="./MolecularFormula.html" title="MolecularFormula.html">Next</a></td><td width="34%" align="middle"><strong>MolecularDescriptors::WeightAndMassDescriptors.pm</strong></td><td width="33%" align="right"><a href="././code/WeightAndMassDescriptors.html" title="View source code">Code</a>&nbsp;|&nbsp;<a href="./../pdf/WeightAndMassDescriptors.pdf" title="PDF US Letter Size">PDF</a>&nbsp;|&nbsp;<a href="./../pdfgreen/WeightAndMassDescriptors.pdf" title="PDF US Letter Size with narrow margins: www.changethemargins.com">PDFGreen</a>&nbsp;|&nbsp;<a href="./../pdfa4/WeightAndMassDescriptors.pdf" title="PDF A4 Size">PDFA4</a>&nbsp;|&nbsp;<a href="./../pdfa4green/WeightAndMassDescriptors.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>WeightAndMassDescriptors</p>
22 <p>
23 </p>
24 <h2>SYNOPSIS</h2>
25 <p>use MolecularDescriptors::WeightAndMassDescriptors;</p>
26 <p>use MolecularDescriptors::WeightAndMassDescriptors qw(:all);</p>
27 <p>
28 </p>
29 <h2>DESCRIPTION</h2>
30 <p><strong>WeightAndMassDescriptors</strong> class provides the following methods:</p>
31 <p> <a href="#new">new</a>, <a href="#generatedescriptors">GenerateDescriptors</a>, <a href="#getdescriptornames">GetDescriptorNames</a>, <a href="#stringifyweightandmassdescriptors">StringifyWeightAndMassDescriptors</a>
32 </p><p><strong>WeightAndMassDescriptors</strong> is derived from <strong>MolecularDescriptors</strong> class which in turn
33 is derived from <strong>ObjectProperty</strong> base class that provides methods not explicitly defined
34 in <strong>WeightAndMassDescriptors</strong>, <strong>MolecularDescriptors</strong> or <strong>ObjectProperty</strong> classes using Perl's
35 AUTOLOAD functionality. These methods are generated on-the-fly for a specified object property:</p>
36 <div class="OptionsBox">
37 Set&lt;PropertyName&gt;(&lt;PropertyValue&gt;);
38 <br/> $PropertyValue = Get&lt;PropertyName&gt;();
39 <br/> Delete&lt;PropertyName&gt;();</div>
40 <p><strong>WeightAndMassDescriptors</strong> calculates molecular weight and exact mass descriptors using
41 methods available in <strong>Molecule</strong> class.</p>
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 $NewWeightAndMassDescriptors = new MolecularDescriptors::
50 WeightAndMassDescriptors(
51 %NamesAndValues);</div>
52 <p>Using specified <em>WeightAndMassDescriptors</em> property names and values hash, <strong>new</strong>
53 method creates a new object and returns a reference to newly created <strong>WeightAndMassDescriptors</strong>
54 object. By default, the following properties are initialized:</p>
55 <div class="OptionsBox">
56 Molecule = ''
57 <br/> Type = 'WeightAndMass'
58 <br/> WeightPrecision = 2;
59 <br/> MassPrecision = 4;</div>
60 <div class="OptionsBox">
61 @DescriptorNames = ('MolecularWeight', 'ExactMass')
62 <br/> @DescriptorValues = ('None', 'None')</div>
63 <p>Examples:</p>
64 <div class="OptionsBox">
65 $WeightAndMassDescriptors = new MolecularDescriptors::
66 WeightAndMassDescriptors(
67 'Molecule' =&gt; $Molecule);</div>
68 <div class="OptionsBox">
69 $WeightAndMassDescriptors = new MolecularDescriptors::
70 WeightAndMassDescriptors();</div>
71 <div class="OptionsBox">
72 $WeightAndMassDescriptors-&gt;SetMolecule($Molecule);
73 <br/> $WeightAndMassDescriptors-&gt;GenerateDescriptors();
74 <br/> print &quot;WeightAndMassDescriptors: $WeightAndMassDescriptors\n&quot;;</div>
75 </dd>
76 <dt><strong><a name="generatedescriptors" class="item"><strong>GenerateDescriptors</strong></a></strong></dt>
77 <dd>
78 <div class="OptionsBox">
79 $WeightAndMassDescriptors-&gt;GenerateDescriptors();</div>
80 <p>Calculates molecular weight and exact mass of a molecule and returns
81 <em>WeightAndMassDescriptors</em>.</p>
82 </dd>
83 <dt><strong><a name="getdescriptornames" class="item"><strong>GetDescriptorNames</strong></a></strong></dt>
84 <dd>
85 <div class="OptionsBox">
86 @DescriptorNames = $WeightAndMassDescriptors-&gt;GetDescriptorNames();
87 <br/> @DescriptorNames = MolecularDescriptors::WeightAndMassDescriptors::
88 GetDescriptorNames();</div>
89 <p>Returns all available descriptor names as an array.</p>
90 </dd>
91 <dt><strong><a name="setmassprecision" class="item"><strong>SetMassPrecision</strong></a></strong></dt>
92 <dd>
93 <div class="OptionsBox">
94 $WeightAndMassDescriptors-&gt;SetMassPrecision($Precision);</div>
95 <p>Sets precision for calculated exact mass value and returns
96 <em>WeightAndMassDescriptors</em>.</p>
97 </dd>
98 <dt><strong><a name="setweightprecision" class="item"><strong>SetWeightPrecision</strong></a></strong></dt>
99 <dd>
100 <div class="OptionsBox">
101 $WeightAndMassDescriptors-&gt;SetWeightPrecision($Precision);</div>
102 <p>Sets precision for calculated molecular weight value and returns
103 <em>WeightAndMassDescriptors</em>.</p>
104 </dd>
105 <dt><strong><a name="stringifyweightandmassdescriptors" class="item"><strong>StringifyWeightAndMassDescriptors</strong></a></strong></dt>
106 <dd>
107 <div class="OptionsBox">
108 $String = $WeightAndMassDescriptors-&gt;StringifyWeightAndMassDescriptors();</div>
109 <p>Returns a string containing information about <em>WeightAndMassDescriptors</em> object.</p>
110 </dd>
111 </dl>
112 <p>
113 </p>
114 <h2>AUTHOR</h2>
115 <p><a href="mailto:msud@san.rr.com">Manish Sud</a></p>
116 <p>
117 </p>
118 <h2>SEE ALSO</h2>
119 <p><a href="./MolecularDescriptors.html">MolecularDescriptors.pm</a>,&nbsp<a href="./MolecularDescriptorsGenerator.html">MolecularDescriptorsGenerator.pm</a>
120 </p>
121 <p>
122 </p>
123 <h2>COPYRIGHT</h2>
124 <p>Copyright (C) 2015 Manish Sud. All rights reserved.</p>
125 <p>This file is part of MayaChemTools.</p>
126 <p>MayaChemTools is free software; you can redistribute it and/or modify it under
127 the terms of the GNU Lesser General Public License as published by the Free
128 Software Foundation; either version 3 of the License, or (at your option)
129 any later version.</p>
130 <p>&nbsp</p><p>&nbsp</p><div class="DocNav">
131 <table width="100%" border=0 cellpadding=0 cellspacing=2>
132 <tr align="left" valign="top"><td width="33%" align="left"><a href="./TPSADescriptors.html" title="TPSADescriptors.html">Previous</a>&nbsp;&nbsp;<a href="./index.html" title="Table of Contents">TOC</a>&nbsp;&nbsp;<a href="./MolecularFormula.html" title="MolecularFormula.html">Next</a></td><td width="34%" align="middle"><strong>March 29, 2015</strong></td><td width="33%" align="right"><strong>MolecularDescriptors::WeightAndMassDescriptors.pm</strong></td></tr>
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