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1 <html>
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2 <head>
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3 <title>MayaChemTools:Documentation:AtomicDescriptors::AtomicDescriptors.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="./Atom.html" title="Atom.html">Previous</a>&nbsp;&nbsp;<a href="./index.html" title="Table of Contents">TOC</a>&nbsp;&nbsp;<a href="./EStateValuesDescriptors.html" title="EStateValuesDescriptors.html">Next</a></td><td width="34%" align="middle"><strong>AtomicDescriptors::AtomicDescriptors.pm</strong></td><td width="33%" align="right"><a href="././code/AtomicDescriptors.html" title="View source code">Code</a>&nbsp;|&nbsp;<a href="./../pdf/AtomicDescriptors.pdf" title="PDF US Letter Size">PDF</a>&nbsp;|&nbsp;<a href="./../pdfgreen/AtomicDescriptors.pdf" title="PDF US Letter Size with narrow margins: www.changethemargins.com">PDFGreen</a>&nbsp;|&nbsp;<a href="./../pdfa4/AtomicDescriptors.pdf" title="PDF A4 Size">PDFA4</a>&nbsp;|&nbsp;<a href="./../pdfa4green/AtomicDescriptors.pdf" title="PDF A4 Size with narrow margins: www.changethemargins.com">PDFA4Green</a></td></tr>
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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>AtomicDescriptors - AtomicDescriptors 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 AtomicDescriptors::AtomicDescriptors;</p>
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26 <p>use AtomicDescriptors::AtomicDescriptors 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>AtomicDescriptors</strong> base class used to derive all other atomic descriptors classes provides the following methods:</p>
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31 <p>new, GetDescriptorValue, GetDescriptorValues,
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32 IsDescriptorsGenerationSuccessful, SetDescriptorValue</p>
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33 <p><strong>AtomicDescriptors</strong> class is derived from <strong>ObjectProperty</strong> base class which provides methods not
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34 explicitly defined in <strong>Fingerprints</strong> or <strong>ObjectProperty</strong> classes using Perl's AUTOLOAD functionality.
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35 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&lt;PropertyName&gt;(&lt;PropertyValue&gt;);
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38 <br/> $PropertyValue = Get&lt;PropertyName&gt;();
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39 <br/> Delete&lt;PropertyName&gt;();</div>
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40 <p>
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41 </p>
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42 <h2>METHODS</h2>
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43 <dl>
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44 <dt><strong><a name="new" class="item"><strong>new</strong></a></strong></dt>
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45 <dd>
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46 <div class="OptionsBox">
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47 $NewAtomicDescriptors = new AtomicDescriptors::
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48 AtomicDescriptors(%NamesAndValues);</div>
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49 <p>Using specified <em>AtomicDescriptors</em> property names and values hash, <strong>new</strong> method creates a new object
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50 and returns a reference to newly created <strong>AtomicDescriptors</strong> object. By default, following properties are
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51 initialized:</p>
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52 <div class="OptionsBox">
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53 Molecule = '';
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54 <br/> Type = '';
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55 <br/> IgnoreHydrogens = 0;</div>
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56 </dd>
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57 <dt><strong><a name="getdescriptorvalue" class="item"><strong>GetDescriptorValue</strong></a></strong></dt>
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58 <dd>
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59 <div class="OptionsBox">
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60 $Value = $AtomicDescriptors-&gt;GetDescriptorValue($Atom);</div>
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61 <p>Returns calculated atomic descriptor <em>Value</em> for specified <em>Atom</em>.</p>
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62 </dd>
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63 <dt><strong><a name="getdescriptorvalues" class="item"><strong>GetDescriptorValues</strong></a></strong></dt>
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64 <dd>
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65 <div class="OptionsBox">
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66 %Values = $AtomicDescriptors-&gt;GetDescriptorValues();</div>
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67 <p>Returns calculated atomic descriptor values for all atoms as a hash with atom ID
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68 and atomic descriptor values as key/value pairs.</p>
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69 </dd>
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70 <dt><strong><a name="isdescriptorsgenerationsuccessful" class="item"><strong>IsDescriptorsGenerationSuccessful</strong></a></strong></dt>
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71 <dd>
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72 <div class="OptionsBox">
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73 $Status = $AtomicDescriptors-&gt;
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74 IsDescriptorsGenerationSuccessful();</div>
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75 <p>Returns 1 or 0 based on whether atomic desctiptors calculations was successful.
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76 For a successful atomic descriptors calculation, all atoms must have a value of other
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77 than a string <em>None</em>.</p>
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78 </dd>
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79 <dt><strong><a name="setdescriptorvalue" class="item"><strong>SetDescriptorValue</strong></a></strong></dt>
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80 <dd>
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81 <div class="OptionsBox">
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82 $AtomicDescriptors-&gt;SetDescriptorValue($Atom, $Value);</div>
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83 <p>Sets specified atomic descriptor <em>Value</em> for <em>Atom</em> and returns <em>$AtomicDescriptors</em>.</p>
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84 </dd>
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85 </dl>
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86 <p>
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87 </p>
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88 <h2>AUTHOR</h2>
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89 <p><a href="mailto:msud@san.rr.com">Manish Sud</a></p>
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90 <p>
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91 </p>
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92 <h2>SEE ALSO</h2>
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93 <p><a href="./demo.html">demo</a>
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94 </p>
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95 <p>
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96 </p>
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97 <h2>COPYRIGHT</h2>
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98 <p>Copyright (C) 2015 Manish Sud. All rights reserved.</p>
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99 <p>This file is part of MayaChemTools.</p>
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100 <p>MayaChemTools is free software; you can redistribute it and/or modify it under
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101 the terms of the GNU Lesser General Public License as published by the Free
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102 Software Foundation; either version 3 of the License, or (at your option)
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103 any later version.</p>
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104 <p>&nbsp</p><p>&nbsp</p><div class="DocNav">
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105 <table width="100%" border=0 cellpadding=0 cellspacing=2>
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106 <tr align="left" valign="top"><td width="33%" align="left"><a href="./Atom.html" title="Atom.html">Previous</a>&nbsp;&nbsp;<a href="./index.html" title="Table of Contents">TOC</a>&nbsp;&nbsp;<a href="./EStateValuesDescriptors.html" title="EStateValuesDescriptors.html">Next</a></td><td width="34%" align="middle"><strong>March 29, 2015</strong></td><td width="33%" align="right"><strong>AtomicDescriptors::AtomicDescriptors.pm</strong></td></tr>
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107 </table>
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108 </div>
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109 <br />
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111 <img src="../../images/h2o2.png">
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113 </body>
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114 </html>