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3 <title>MayaChemTools:Documentation:MolecularDescriptors::WeightAndMassDescriptors.pm</title>
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13 <div class="DocNav">
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14 <table width="100%" border=0 cellpadding=0 cellspacing=2>
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15 <tr align="left" valign="top"><td width="33%" align="left"><a href="./TPSADescriptors.html" title="TPSADescriptors.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <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> | <a href="./../pdf/WeightAndMassDescriptors.pdf" title="PDF US Letter Size">PDF</a> | <a href="./../pdfgreen/WeightAndMassDescriptors.pdf" title="PDF US Letter Size with narrow margins: www.changethemargins.com">PDFGreen</a> | <a href="./../pdfa4/WeightAndMassDescriptors.pdf" title="PDF A4 Size">PDFA4</a> | <a href="./../pdfa4green/WeightAndMassDescriptors.pdf" title="PDF A4 Size with narrow margins: www.changethemargins.com">PDFA4Green</a></td></tr>
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16 </table>
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17 </div>
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18 <p>
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19 </p>
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20 <h2>NAME</h2>
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21 <p>WeightAndMassDescriptors</p>
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22 <p>
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23 </p>
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24 <h2>SYNOPSIS</h2>
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25 <p>use MolecularDescriptors::WeightAndMassDescriptors;</p>
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26 <p>use MolecularDescriptors::WeightAndMassDescriptors qw(:all);</p>
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27 <p>
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28 </p>
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29 <h2>DESCRIPTION</h2>
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30 <p><strong>WeightAndMassDescriptors</strong> class provides the following methods:</p>
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31 <p> <a href="#new">new</a>, <a href="#generatedescriptors">GenerateDescriptors</a>, <a href="#getdescriptornames">GetDescriptorNames</a>, <a href="#stringifyweightandmassdescriptors">StringifyWeightAndMassDescriptors</a>
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32 </p><p><strong>WeightAndMassDescriptors</strong> is derived from <strong>MolecularDescriptors</strong> class which in turn
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33 is derived from <strong>ObjectProperty</strong> base class that provides methods not explicitly defined
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34 in <strong>WeightAndMassDescriptors</strong>, <strong>MolecularDescriptors</strong> or <strong>ObjectProperty</strong> classes using Perl's
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35 AUTOLOAD functionality. These methods are generated on-the-fly for a specified object property:</p>
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36 <div class="OptionsBox">
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37 Set<PropertyName>(<PropertyValue>);
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38 <br/> $PropertyValue = Get<PropertyName>();
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39 <br/> Delete<PropertyName>();</div>
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40 <p><strong>WeightAndMassDescriptors</strong> calculates molecular weight and exact mass descriptors using
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41 methods available in <strong>Molecule</strong> class.</p>
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42 <p>
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43 </p>
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44 <h2>METHODS</h2>
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45 <dl>
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46 <dt><strong><a name="new" class="item"><strong>new</strong></a></strong></dt>
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47 <dd>
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48 <div class="OptionsBox">
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49 $NewWeightAndMassDescriptors = new MolecularDescriptors::
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50 WeightAndMassDescriptors(
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51 %NamesAndValues);</div>
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52 <p>Using specified <em>WeightAndMassDescriptors</em> property names and values hash, <strong>new</strong>
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53 method creates a new object and returns a reference to newly created <strong>WeightAndMassDescriptors</strong>
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54 object. By default, the following properties are initialized:</p>
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55 <div class="OptionsBox">
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56 Molecule = ''
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57 <br/> Type = 'WeightAndMass'
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58 <br/> WeightPrecision = 2;
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59 <br/> MassPrecision = 4;</div>
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60 <div class="OptionsBox">
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61 @DescriptorNames = ('MolecularWeight', 'ExactMass')
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62 <br/> @DescriptorValues = ('None', 'None')</div>
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63 <p>Examples:</p>
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64 <div class="OptionsBox">
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65 $WeightAndMassDescriptors = new MolecularDescriptors::
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66 WeightAndMassDescriptors(
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67 'Molecule' => $Molecule);</div>
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68 <div class="OptionsBox">
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69 $WeightAndMassDescriptors = new MolecularDescriptors::
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70 WeightAndMassDescriptors();</div>
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71 <div class="OptionsBox">
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72 $WeightAndMassDescriptors->SetMolecule($Molecule);
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73 <br/> $WeightAndMassDescriptors->GenerateDescriptors();
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74 <br/> print "WeightAndMassDescriptors: $WeightAndMassDescriptors\n";</div>
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75 </dd>
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76 <dt><strong><a name="generatedescriptors" class="item"><strong>GenerateDescriptors</strong></a></strong></dt>
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77 <dd>
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78 <div class="OptionsBox">
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79 $WeightAndMassDescriptors->GenerateDescriptors();</div>
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80 <p>Calculates molecular weight and exact mass of a molecule and returns
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81 <em>WeightAndMassDescriptors</em>.</p>
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82 </dd>
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83 <dt><strong><a name="getdescriptornames" class="item"><strong>GetDescriptorNames</strong></a></strong></dt>
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84 <dd>
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85 <div class="OptionsBox">
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86 @DescriptorNames = $WeightAndMassDescriptors->GetDescriptorNames();
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87 <br/> @DescriptorNames = MolecularDescriptors::WeightAndMassDescriptors::
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88 GetDescriptorNames();</div>
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89 <p>Returns all available descriptor names as an array.</p>
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90 </dd>
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91 <dt><strong><a name="setmassprecision" class="item"><strong>SetMassPrecision</strong></a></strong></dt>
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92 <dd>
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93 <div class="OptionsBox">
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94 $WeightAndMassDescriptors->SetMassPrecision($Precision);</div>
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95 <p>Sets precision for calculated exact mass value and returns
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96 <em>WeightAndMassDescriptors</em>.</p>
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97 </dd>
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98 <dt><strong><a name="setweightprecision" class="item"><strong>SetWeightPrecision</strong></a></strong></dt>
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99 <dd>
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100 <div class="OptionsBox">
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101 $WeightAndMassDescriptors->SetWeightPrecision($Precision);</div>
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102 <p>Sets precision for calculated molecular weight value and returns
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103 <em>WeightAndMassDescriptors</em>.</p>
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104 </dd>
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105 <dt><strong><a name="stringifyweightandmassdescriptors" class="item"><strong>StringifyWeightAndMassDescriptors</strong></a></strong></dt>
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106 <dd>
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107 <div class="OptionsBox">
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108 $String = $WeightAndMassDescriptors->StringifyWeightAndMassDescriptors();</div>
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109 <p>Returns a string containing information about <em>WeightAndMassDescriptors</em> object.</p>
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110 </dd>
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111 </dl>
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112 <p>
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113 </p>
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114 <h2>AUTHOR</h2>
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115 <p><a href="mailto:msud@san.rr.com">Manish Sud</a></p>
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116 <p>
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117 </p>
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118 <h2>SEE ALSO</h2>
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119 <p><a href="./MolecularDescriptors.html">MolecularDescriptors.pm</a>, <a href="./MolecularDescriptorsGenerator.html">MolecularDescriptorsGenerator.pm</a>
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120 </p>
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121 <p>
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122 </p>
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123 <h2>COPYRIGHT</h2>
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124 <p>Copyright (C) 2015 Manish Sud. All rights reserved.</p>
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125 <p>This file is part of MayaChemTools.</p>
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126 <p>MayaChemTools is free software; you can redistribute it and/or modify it under
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127 the terms of the GNU Lesser General Public License as published by the Free
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128 Software Foundation; either version 3 of the License, or (at your option)
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129 any later version.</p>
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130 <p> </p><p> </p><div class="DocNav">
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131 <table width="100%" border=0 cellpadding=0 cellspacing=2>
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132 <tr align="left" valign="top"><td width="33%" align="left"><a href="./TPSADescriptors.html" title="TPSADescriptors.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <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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133 </table>
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