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3 <title>MayaChemTools:Documentation:MolecularDescriptors::MolecularDescriptors.pm</title>
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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="./MolecularComplexityDescriptors.html" title="MolecularComplexityDescriptors.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <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> | <a href="./../pdf/MolecularDescriptors.pdf" title="PDF US Letter Size">PDF</a> | <a href="./../pdfgreen/MolecularDescriptors.pdf" title="PDF US Letter Size with narrow margins: www.changethemargins.com">PDFGreen</a> | <a href="./../pdfa4/MolecularDescriptors.pdf" title="PDF A4 Size">PDFA4</a> | <a href="./../pdfa4green/MolecularDescriptors.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>MolecularDescriptors - MolecularDescriptors class</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::MolecularDescriptors;</p>
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26 <p>use MolecularDescriptors::MolecularDescriptors 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>MolecularDescriptors</strong> base class used to derive all other molecular descriptors classes provides the following methods:</p>
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31 <p>new, AddDescriptorNames, AddDescriptorValues, GetDescriptorNames,
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32 GetDescriptorNamesAndValues, GetDescriptorValueByName, GetDescriptorValues,
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33 IsDescriptorsGenerationSuccessful, SetDescriptorNames, SetDescriptorValues,
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34 SetMolecule, SetType</p>
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35 <p><strong>MolecularDescriptors</strong> class is derived from <strong>ObjectProperty</strong> base class which provides methods not
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36 explicitly defined in <strong>Fingerprints</strong> or <strong>ObjectProperty</strong> classes using Perl's AUTOLOAD functionality.
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37 These methods are generated on-the-fly for a specified object property:</p>
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38 <div class="OptionsBox">
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39 Set<PropertyName>(<PropertyValue>);
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40 <br/> $PropertyValue = Get<PropertyName>();
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41 <br/> Delete<PropertyName>();</div>
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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 $NewMolecularDescriptors = new MolecularDescriptors::
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50 MolecularDescriptors(%NamesAndValues);</div>
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51 <p>Using specified <em>MolecularDescriptors</em> property names and values hash, <strong>new</strong> method creates a new object
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52 and returns a reference to newly created <strong>MolecularDescriptors</strong> object. By default, following properties are
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53 initialized:</p>
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54 <div class="OptionsBox">
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55 Molecule = '';
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56 <br/> Type = '';</div>
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57 </dd>
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58 <dt><strong><a name="adddescriptornames" class="item"><strong>AddDescriptorNames</strong></a></strong></dt>
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59 <dd>
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60 <div class="OptionsBox">
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61 $MolecularDescriptors->AddDescriptorNames(@Name);</div>
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62 <p>Adds specified descriptor <em>Names</em> to the list of available descriptor names and returns
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63 <em>MolecularDescriptors</em>.</p>
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64 </dd>
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65 <dt><strong><a name="adddescriptorvalues" class="item"><strong>AddDescriptorValues</strong></a></strong></dt>
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66 <dd>
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67 <div class="OptionsBox">
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68 $MolecularDescriptors->AddDescriptorValues(@Values);</div>
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69 <p>Adds specified descriptor <em>Values</em> to the list of calculated descriptor values and returns
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70 <em>MolecularDescriptors</em>.</p>
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71 </dd>
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72 <dt><strong><a name="getdescriptornames" class="item"><strong>GetDescriptorNames</strong></a></strong></dt>
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73 <dd>
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74 <div class="OptionsBox">
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75 @Names = $MolecularDescriptors->GetDescriptorNames();</div>
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76 <p>Returns an array containing all available descriptor names.</p>
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77 </dd>
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78 <dt><strong><a name="getdescriptornamesandvalues" class="item"><strong>GetDescriptorNamesAndValues</strong></a></strong></dt>
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79 <dd>
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80 <div class="OptionsBox">
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81 %NamesAndValuesReturn = $MolecularDescriptors->
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82 GetDescriptorNamesAndValues();</div>
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83 <p>Returns a hash containing all available descriptor names and calculated values.</p>
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84 </dd>
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85 <dt><strong><a name="getdescriptorvaluebyname" class="item"><strong>GetDescriptorValueByName</strong></a></strong></dt>
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86 <dd>
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87 <div class="OptionsBox">
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88 $Value = $MolecularDescriptors->
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89 GetDescriptorValueByName($Name);</div>
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90 <p>Returns calculated value for a specified descriptor name. A string <strong>None</strong> is returned for
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91 unknown descriptor names or for those descriptors whose values haven't been calculated.</p>
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92 </dd>
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93 <dt><strong><a name="getdescriptorvalues" class="item"><strong>GetDescriptorValues</strong></a></strong></dt>
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94 <dd>
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95 <div class="OptionsBox">
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96 @Values = $MolecularDescriptors->GetDescriptorValues();</div>
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97 <p>Returns an array containing calculated descriptor values for all available descriptors.
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98 Unless <strong>CalculateDescriptorsValues</strong> method has been successfully invoked on a
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99 <em>MolecularDescriptors</em> object, value of each descriptor corresponds to string <strong>None</strong>.</p>
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100 </dd>
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101 <dt><strong><a name="isdescriptorsgenerationsuccessful" class="item"><strong>IsDescriptorsGenerationSuccessful</strong></a></strong></dt>
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102 <dd>
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103 <div class="OptionsBox">
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104 $Status = $MolecularDescriptors->
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105 IsDescriptorsGenerationSuccessful();</div>
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106 <p>Returns 1 or 0 based on whether molecular descriptors generation was successful.
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107 For a successful molecular descriptors calculation, all available descriptors must have
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108 a values other than a string <em>None</em> which are set by <strong>CalculateDescriptorsValues</strong>
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109 method after successful completion of descriptors calculation.</p>
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110 </dd>
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111 <dt><strong><a name="setdescriptornames" class="item"><strong>SetDescriptorNames</strong></a></strong></dt>
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112 <dd>
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113 <div class="OptionsBox">
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114 $MolecularDescriptors->SetDescriptorNames(@Names);</div>
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115 <p>Sets names of available descriptors to specified names and returns <em>MolecularDescriptors</em>.</p>
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116 </dd>
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117 <dt><strong><a name="setdescriptorvalues" class="item"><strong>SetDescriptorValues</strong></a></strong></dt>
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118 <dd>
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119 <div class="OptionsBox">
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120 $MolecularDescriptors->SetDescriptorValues(@Values);</div>
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121 <p>Sets values of available descriptors to specified values and returns <em>MolecularDescriptors</em>.</p>
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122 </dd>
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123 <dt><strong><a name="setmolecule" class="item"><strong>SetMolecule</strong></a></strong></dt>
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124 <dd>
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125 <div class="OptionsBox">
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126 $MolecularDescriptors->SetMolecule($Molecule);</div>
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127 <p>Sets molecule to use during calculation of molecular descriptors and returns <em>MolecularDescriptors</em>.</p>
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128 </dd>
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129 <dt><strong><a name="settype" class="item"><strong>SetType</strong></a></strong></dt>
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130 <dd>
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131 <div class="OptionsBox">
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132 $MolecularDescriptors->SetType($Type);</div>
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133 <p>Sets <em>Type</em> for <em>MolecularDescriptors</em> object and returns <em>MolecularDescriptors</em>.</p>
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134 </dd>
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135 </dl>
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136 <p>
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137 </p>
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138 <h2>AUTHOR</h2>
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139 <p><a href="mailto:msud@san.rr.com">Manish Sud</a></p>
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140 <p>
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141 </p>
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142 <h2>SEE ALSO</h2>
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143 <p><a href="./MolecularDescriptorsGenerator.html">MolecularDescriptorsGenerator.pm</a>
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144 </p>
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145 <p>
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146 </p>
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147 <h2>COPYRIGHT</h2>
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148 <p>Copyright (C) 2015 Manish Sud. All rights reserved.</p>
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149 <p>This file is part of MayaChemTools.</p>
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150 <p>MayaChemTools is free software; you can redistribute it and/or modify it under
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151 the terms of the GNU Lesser General Public License as published by the Free
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152 Software Foundation; either version 3 of the License, or (at your option)
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153 any later version.</p>
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154 <p> </p><p> </p><div class="DocNav">
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155 <table width="100%" border=0 cellpadding=0 cellspacing=2>
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156 <tr align="left" valign="top"><td width="33%" align="left"><a href="./MolecularComplexityDescriptors.html" title="MolecularComplexityDescriptors.html">Previous</a> <a href="./index.html" title="Table of Contents">TOC</a> <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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157 </table>
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158 </div>
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159 <br />
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