annotate mayachemtools/docs/modules/html/code/SLogPAndSMRDescriptors.html @ 0:73ae111cf86f draft

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1 <html>
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2 <head>
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3 <title>MayaChemTools:Code:MolecularDescriptors::SLogPAndSMRDescriptors.pm</title>
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4 <meta http-equiv="content-type" content="text/html;charset=utf-8">
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5 <link rel="stylesheet" type="text/css" href="../../../css/MayaChemToolsCode.css">
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6 </head>
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7 <body leftmargin="20" rightmargin="20" topmargin="10" bottommargin="10">
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8 <br/>
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9 <center>
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10 <a href="http://www.mayachemtools.org" title="MayaChemTools Home"><img src="../../../images/MayaChemToolsLogo.gif" border="0" alt="MayaChemTools"></a>
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11 </center>
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12 <br/>
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13 <pre>
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14 <a name="package-MolecularDescriptors::SLogPAndSMRDescriptors-"></a> 1 <span class="k">package </span><span class="i">MolecularDescriptors::SLogPAndSMRDescriptors</span><span class="sc">;</span>
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15 2 <span class="c">#</span>
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16 3 <span class="c"># $RCSfile: SLogPAndSMRDescriptors.pm,v $</span>
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17 4 <span class="c"># $Date: 2015/02/28 20:49:20 $</span>
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18 5 <span class="c"># $Revision: 1.18 $</span>
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19 6 <span class="c">#</span>
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20 7 <span class="c"># Author: Manish Sud &lt;msud@san.rr.com&gt;</span>
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21 8 <span class="c">#</span>
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22 9 <span class="c"># Copyright (C) 2015 Manish Sud. All rights reserved.</span>
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23 10 <span class="c">#</span>
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24 11 <span class="c"># This file is part of MayaChemTools.</span>
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25 12 <span class="c">#</span>
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26 13 <span class="c"># MayaChemTools is free software; you can redistribute it and/or modify it under</span>
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27 14 <span class="c"># the terms of the GNU Lesser General Public License as published by the Free</span>
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28 15 <span class="c"># Software Foundation; either version 3 of the License, or (at your option) any</span>
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29 16 <span class="c"># later version.</span>
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30 17 <span class="c">#</span>
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31 18 <span class="c"># MayaChemTools is distributed in the hope that it will be useful, but without</span>
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32 19 <span class="c"># any warranty; without even the implied warranty of merchantability of fitness</span>
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33 20 <span class="c"># for a particular purpose. See the GNU Lesser General Public License for more</span>
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34 21 <span class="c"># details.</span>
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35 22 <span class="c">#</span>
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36 23 <span class="c"># You should have received a copy of the GNU Lesser General Public License</span>
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37 24 <span class="c"># along with MayaChemTools; if not, see &lt;http://www.gnu.org/licenses/&gt; or</span>
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38 25 <span class="c"># write to the Free Software Foundation Inc., 59 Temple Place, Suite 330,</span>
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39 26 <span class="c"># Boston, MA, 02111-1307, USA.</span>
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40 27 <span class="c">#</span>
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41 28
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42 29 <span class="k">use</span> <span class="w">strict</span><span class="sc">;</span>
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43 30 <span class="k">use</span> <span class="w">Carp</span><span class="sc">;</span>
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44 31 <span class="k">use</span> <span class="w">Exporter</span><span class="sc">;</span>
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45 32 <span class="k">use</span> <span class="w">Scalar::Util</span> <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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46 33 <span class="k">use</span> <span class="w">TextUtil</span> <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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47 34 <span class="k">use</span> <span class="w">MathUtil</span> <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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48 35 <span class="k">use</span> <span class="w">Atom</span><span class="sc">;</span>
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49 36 <span class="k">use</span> <span class="w">Molecule</span><span class="sc">;</span>
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50 37 <span class="k">use</span> <span class="w">MolecularDescriptors::MolecularDescriptors</span><span class="sc">;</span>
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51 38 <span class="k">use</span> <span class="w">AtomTypes::SLogPAtomTypes</span><span class="sc">;</span>
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52 39
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53 40 <span class="k">use</span> <span class="w">vars</span> <span class="q">qw(@ISA @EXPORT @EXPORT_OK %EXPORT_TAGS)</span><span class="sc">;</span>
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54 41
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55 42 <span class="i">@ISA</span> = <span class="q">qw(MolecularDescriptors::MolecularDescriptors Exporter)</span><span class="sc">;</span>
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56 43 <span class="i">@EXPORT</span> = <span class="q">qw()</span><span class="sc">;</span>
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57 44 <span class="i">@EXPORT_OK</span> = <span class="q">qw(GetDescriptorNames)</span><span class="sc">;</span>
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58 45
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59 46 <span class="i">%EXPORT_TAGS</span> = <span class="s">(</span><span class="w">all</span> <span class="cm">=&gt;</span> <span class="s">[</span><span class="i">@EXPORT</span><span class="cm">,</span> <span class="i">@EXPORT_OK</span><span class="s">]</span><span class="s">)</span><span class="sc">;</span>
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60 47
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61 48 <span class="c"># Setup class variables...</span>
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62 49 <span class="k">my</span><span class="s">(</span><span class="i">$ClassName</span><span class="cm">,</span> <span class="i">@DescriptorNames</span><span class="s">)</span><span class="sc">;</span>
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63 50 <span class="i">_InitializeClass</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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64 51
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65 52 <span class="c"># Overload Perl functions...</span>
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66 53 <span class="k">use</span> <span class="w">overload</span> <span class="q">&#39;&quot;&quot;&#39;</span> <span class="cm">=&gt;</span> <span class="q">&#39;StringifySLogPAndSMRDescriptors&#39;</span><span class="sc">;</span>
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67 54
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68 55 <span class="c"># Class constructor...</span>
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69 <a name="new-"></a> 56 <span class="k">sub </span><span class="m">new</span> <span class="s">{</span>
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70 57 <span class="k">my</span><span class="s">(</span><span class="i">$Class</span><span class="cm">,</span> <span class="i">%NamesAndValues</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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71 58
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72 59 <span class="c"># Initialize object...</span>
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73 60 <span class="k">my</span> <span class="i">$This</span> = <span class="i">$Class</span><span class="i">-&gt;SUPER::new</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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74 61 <span class="k">bless</span> <span class="i">$This</span><span class="cm">,</span> <span class="k">ref</span><span class="s">(</span><span class="i">$Class</span><span class="s">)</span> || <span class="i">$Class</span><span class="sc">;</span>
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75 62 <span class="i">$This</span><span class="i">-&gt;_InitializeSLogPAndSMRDescriptors</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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76 63
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77 64 <span class="i">$This</span><span class="i">-&gt;_InitializeSLogPAndSMRDescriptorsProperties</span><span class="s">(</span><span class="i">%NamesAndValues</span><span class="s">)</span><span class="sc">;</span>
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78 65
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79 66 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
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80 67 <span class="s">}</span>
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81 68
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82 69 <span class="c"># Initialize class ...</span>
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83 <a name="_InitializeClass-"></a> 70 <span class="k">sub </span><span class="m">_InitializeClass</span> <span class="s">{</span>
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84 71 <span class="c">#Class name...</span>
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85 72 <span class="i">$ClassName</span> = <span class="w">__PACKAGE__</span><span class="sc">;</span>
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86 73
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87 74 <span class="c"># Descriptor names...</span>
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88 75 <span class="i">@DescriptorNames</span> = <span class="s">(</span><span class="q">&#39;SLogP&#39;</span><span class="cm">,</span> <span class="q">&#39;SMR&#39;</span><span class="s">)</span><span class="sc">;</span>
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89 76 <span class="s">}</span>
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90 77
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91 78 <span class="c"># Get descriptor names as an array.</span>
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92 79 <span class="c">#</span>
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93 80 <span class="c"># This functionality can be either invoked as a class function or an</span>
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94 81 <span class="c"># object method.</span>
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95 82 <span class="c">#</span>
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96 <a name="GetDescriptorNames-"></a> 83 <span class="k">sub </span><span class="m">GetDescriptorNames</span> <span class="s">{</span>
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97 84 <span class="k">return</span> <span class="i">@DescriptorNames</span><span class="sc">;</span>
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98 85 <span class="s">}</span>
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99 86
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100 87 <span class="c"># Initialize object data...</span>
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101 88 <span class="c">#</span>
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102 <a name="_InitializeSLogPAndSMRDescriptors-"></a> 89 <span class="k">sub </span><span class="m">_InitializeSLogPAndSMRDescriptors</span> <span class="s">{</span>
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103 90 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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104 91
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105 92 <span class="c"># Type of MolecularDescriptor...</span>
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106 93 <span class="i">$This</span>-&gt;{<span class="w">Type</span>} = <span class="q">&#39;SLogPAndSMR&#39;</span><span class="sc">;</span>
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107 94
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108 95 <span class="c"># SLogPAndSMR atom types assigned to hydrogen and non-hydrogen atoms...</span>
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109 96 <span class="i">%</span>{<span class="i">$This</span>-&gt;{<span class="w">AtomTypes</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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110 97
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111 98 <span class="c"># Intialize descriptor names and values...</span>
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112 99 <span class="i">$This</span><span class="i">-&gt;_InitializeDescriptorNamesAndValues</span><span class="s">(</span><span class="i">@DescriptorNames</span><span class="s">)</span><span class="sc">;</span>
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113 100
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114 101 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
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115 102 <span class="s">}</span>
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116 103
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117 104 <span class="c"># Initialize object properties...</span>
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118 105 <span class="c">#</span>
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119 <a name="_InitializeSLogPAndSMRDescriptorsProperties-"></a> 106 <span class="k">sub </span><span class="m">_InitializeSLogPAndSMRDescriptorsProperties</span> <span class="s">{</span>
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120 107 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">%NamesAndValues</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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121 108
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122 109 <span class="k">my</span><span class="s">(</span><span class="i">$Name</span><span class="cm">,</span> <span class="i">$Value</span><span class="cm">,</span> <span class="i">$MethodName</span><span class="s">)</span><span class="sc">;</span>
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123 110 <span class="k">while</span> <span class="s">(</span><span class="s">(</span><span class="i">$Name</span><span class="cm">,</span> <span class="i">$Value</span><span class="s">)</span> = <span class="k">each</span> <span class="i">%NamesAndValues</span><span class="s">)</span> <span class="s">{</span>
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124 111 <span class="i">$MethodName</span> = <span class="q">&quot;Set${Name}&quot;</span><span class="sc">;</span>
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125 112 <span class="i">$This</span><span class="i">-&gt;$MethodName</span><span class="s">(</span><span class="i">$Value</span><span class="s">)</span><span class="sc">;</span>
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126 113 <span class="s">}</span>
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127 114
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128 115 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
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129 116 <span class="s">}</span>
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130 117
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131 118
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132 119 <span class="c"># Calculate SLogPAndSMR value [ Ref 89 ] for a molecule...</span>
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133 120 <span class="c">#</span>
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134 121 <span class="c"># Methodology:</span>
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135 122 <span class="c"># . Assign SLogP atom types to all atoms.</span>
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136 123 <span class="c"># . Calculate SLogP and SMR value by adding contribution of each atom type.</span>
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137 124 <span class="c">#</span>
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138 125 <span class="c"># Caveats:</span>
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139 126 <span class="c"># . All hydrogens must be added to molecule before calling GenerateDescriptors.</span>
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140 127 <span class="c">#</span>
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141 <a name="GenerateDescriptors-"></a> 128 <span class="k">sub </span><span class="m">GenerateDescriptors</span> <span class="s">{</span>
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142 129 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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143 130
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144 131 <span class="c"># Initialize descriptor values...</span>
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145 132 <span class="i">$This</span><span class="i">-&gt;_InitializeDescriptorValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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146 133
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147 134 <span class="c"># Check availability of molecule...</span>
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148 135 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span>-&gt;{<span class="w">Molecule</span>}<span class="s">)</span> <span class="s">{</span>
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149 136 <span class="w">carp</span> <span class="q">&quot;Warning: ${ClassName}-&gt;GenerateDescriptors: $This-&gt;{Type} molecular descriptors generation didn&#39;t succeed: Molecule data is not available: Molecule object hasn&#39;t been set...&quot;</span><span class="sc">;</span>
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150 137 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
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151 138 <span class="s">}</span>
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152 139
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153 140 <span class="c"># Cache appropriate molecule data...</span>
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154 141 <span class="i">$This</span><span class="i">-&gt;_SetupMoleculeDataCache</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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155 142
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156 143 <span class="c"># Assign SLogP atom types...</span>
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157 144 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span><span class="i">-&gt;_AssignAtomTypes</span><span class="s">(</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
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158 145 <span class="w">carp</span> <span class="q">&quot;Warning: ${ClassName}-&gt;GenerateDescriptors: $This-&gt;{Type} molecular descriptors generation didn&#39;t succeed: Couldn&#39;t assign valid SLogPAndSMR atom types to all atoms...&quot;</span><span class="sc">;</span>
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159 146 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
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160 147 <span class="s">}</span>
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161 148
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162 149 <span class="c"># Calculate descriptor values...</span>
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163 150 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span><span class="i">-&gt;_CalculateDescriptorValues</span><span class="s">(</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
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164 151 <span class="w">carp</span> <span class="q">&quot;Warning: ${ClassName}-&gt;GenerateDescriptors: $This-&gt;{Type} molecular description generation didn&#39;t succeed: Couldn&#39;t calculate SLogPAndSMR values corresponding to assigned SLogP atom types...&quot;</span><span class="sc">;</span>
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165 152 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
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166 153 <span class="s">}</span>
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167 154
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168 155 <span class="c"># Set final descriptor values...</span>
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169 156 <span class="i">$This</span><span class="i">-&gt;_SetFinalDescriptorValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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170 157
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171 158 <span class="c"># Clear cached molecule data...</span>
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172 159 <span class="i">$This</span><span class="i">-&gt;_ClearMoleculeDataCache</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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173 160
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174 161 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
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175 162 <span class="s">}</span>
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176 163
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177 164 <span class="c"># Assign SLogPAndSMR atom types..</span>
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178 165 <span class="c">#</span>
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179 <a name="_AssignAtomTypes-"></a> 166 <span class="k">sub </span><span class="m">_AssignAtomTypes</span> <span class="s">{</span>
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180 167 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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181 168 <span class="k">my</span><span class="s">(</span><span class="i">$SLogPAtomTypes</span><span class="cm">,</span> <span class="i">$Atom</span><span class="cm">,</span> <span class="i">$AtomID</span><span class="s">)</span><span class="sc">;</span>
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182 169
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183 170 <span class="i">%</span>{<span class="i">$This</span>-&gt;{<span class="w">AtomTypes</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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184 171
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185 172 <span class="c"># Assign atom types...</span>
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186 173 <span class="i">$SLogPAtomTypes</span> = <span class="i">new</span> <span class="i">AtomTypes::SLogPAtomTypes</span><span class="s">(</span><span class="q">&#39;Molecule&#39;</span> <span class="cm">=&gt;</span> <span class="i">$This</span>-&gt;{<span class="w">Molecule</span>}<span class="cm">,</span> <span class="q">&#39;IgnoreHydrogens&#39;</span> <span class="cm">=&gt;</span> <span class="n">0</span><span class="s">)</span><span class="sc">;</span>
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187 174 <span class="i">$SLogPAtomTypes</span><span class="i">-&gt;AssignAtomTypes</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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188 175
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189 176 <span class="c"># Make sure SLogP atom types assignment is successful...</span>
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190 177 <span class="k">if</span> <span class="s">(</span>!<span class="i">$SLogPAtomTypes</span><span class="i">-&gt;IsAtomTypesAssignmentSuccessful</span><span class="s">(</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
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191 178 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
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192 179 <span class="s">}</span>
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193 180
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194 181 <span class="c"># Collect assigned atom types...</span>
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195 182 <span class="k">for</span> <span class="i">$Atom</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">Atoms</span>}}<span class="s">)</span> <span class="s">{</span>
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196 183 <span class="i">$AtomID</span> = <span class="i">$Atom</span><span class="i">-&gt;GetID</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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197 184 <span class="i">$This</span>-&gt;{<span class="w">AtomTypes</span>}{<span class="i">$AtomID</span>} = <span class="i">$SLogPAtomTypes</span><span class="i">-&gt;GetAtomType</span><span class="s">(</span><span class="i">$Atom</span><span class="s">)</span><span class="sc">;</span>
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198 185 <span class="s">}</span>
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199 186
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200 187 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
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201 188 <span class="s">}</span>
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202 189
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203 190 <span class="c"># Calculate SLogP and SMR values...</span>
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204 191 <span class="c">#</span>
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205 <a name="_CalculateDescriptorValues-"></a> 192 <span class="k">sub </span><span class="m">_CalculateDescriptorValues</span> <span class="s">{</span>
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206 193 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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207 194 <span class="k">my</span><span class="s">(</span><span class="i">$SLogP</span><span class="cm">,</span> <span class="i">$SMR</span><span class="cm">,</span> <span class="i">$AtomID</span><span class="cm">,</span> <span class="i">$SLogPAndSMRDataRef</span><span class="cm">,</span> <span class="i">$AtomType</span><span class="s">)</span><span class="sc">;</span>
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208 195
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209 196 <span class="i">$SLogP</span> = <span class="n">0</span><span class="sc">;</span> <span class="i">$SMR</span> = <span class="n">0</span><span class="sc">;</span>
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210 197
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211 198 <span class="c"># Get SLogP and SMR atom types data...</span>
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212 199 <span class="i">$SLogPAndSMRDataRef</span> = <span class="i">AtomTypes::SLogPAtomTypes::GetSLogPAtomTypesData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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213 200
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214 201 <span class="k">for</span> <span class="i">$AtomID</span> <span class="s">(</span><span class="k">keys</span> <span class="i">%</span>{<span class="i">$This</span>-&gt;{<span class="w">AtomTypes</span>}}<span class="s">)</span> <span class="s">{</span>
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215 202 <span class="i">$AtomType</span> = <span class="i">$This</span>-&gt;{<span class="w">AtomTypes</span>}{<span class="i">$AtomID</span>}<span class="sc">;</span>
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216 203
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217 204 <span class="c"># Makes sure data for SLogp and SMR contribution exists for atom type...</span>
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218 205 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="k">exists</span><span class="s">(</span><span class="i">$SLogPAndSMRDataRef</span>-&gt;{<span class="w">DataCol4</span>}{<span class="i">$AtomType</span>}<span class="s">)</span> &amp;&amp; <span class="k">exists</span><span class="s">(</span><span class="i">$SLogPAndSMRDataRef</span>-&gt;{<span class="w">DataCol5</span>}{<span class="i">$AtomType</span>}<span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
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219 206 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
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220 207 <span class="s">}</span>
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221 208
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222 209 <span class="c"># Data for SLogP contribution is in column number 4...</span>
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223 210 <span class="i">$SLogP</span> += <span class="i">$SLogPAndSMRDataRef</span>-&gt;{<span class="w">DataCol4</span>}{<span class="i">$AtomType</span>}<span class="sc">;</span>
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224 211
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225 212 <span class="c"># Data for SMR contribution is in column number 5...</span>
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226 213 <span class="i">$SMR</span> += <span class="i">$SLogPAndSMRDataRef</span>-&gt;{<span class="w">DataCol5</span>}{<span class="i">$AtomType</span>}<span class="sc">;</span>
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227 214 <span class="s">}</span>
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228 215
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229 216 <span class="c"># Track the calculated values...</span>
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230 217 <span class="i">$This</span>-&gt;{<span class="w">SLogP</span>} = <span class="i">MathUtil::round</span><span class="s">(</span><span class="i">$SLogP</span><span class="cm">,</span> <span class="n">2</span><span class="s">)</span><span class="sc">;</span>
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231 218 <span class="i">$This</span>-&gt;{<span class="w">SMR</span>} = <span class="i">MathUtil::round</span><span class="s">(</span><span class="i">$SMR</span><span class="cm">,</span> <span class="n">2</span><span class="s">)</span><span class="sc">;</span>
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232 219
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233 220 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
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234 221 <span class="s">}</span>
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235 222
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236 223 <span class="c"># Setup final descriptor values...</span>
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237 224 <span class="c">#</span>
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238 <a name="_SetFinalDescriptorValues-"></a> 225 <span class="k">sub </span><span class="m">_SetFinalDescriptorValues</span> <span class="s">{</span>
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239 226 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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240 227
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241 228 <span class="i">$This</span>-&gt;{<span class="w">DescriptorsGenerated</span>} = <span class="n">1</span><span class="sc">;</span>
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242 229
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243 230 <span class="i">$This</span><span class="i">-&gt;SetDescriptorValues</span><span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">SLogP</span>}<span class="cm">,</span> <span class="i">$This</span>-&gt;{<span class="w">SMR</span>}<span class="s">)</span><span class="sc">;</span>
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244 231
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245 232 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
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246 233 <span class="s">}</span>
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247 234
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248 235 <span class="c"># Cache appropriate molecule data...</span>
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249 236 <span class="c">#</span>
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250 <a name="_SetupMoleculeDataCache-"></a> 237 <span class="k">sub </span><span class="m">_SetupMoleculeDataCache</span> <span class="s">{</span>
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251 238 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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252 239
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253 240 <span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">Atoms</span>}} = <span class="i">$This</span><span class="i">-&gt;GetMolecule</span><span class="s">(</span><span class="s">)</span><span class="i">-&gt;GetAtoms</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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254 241
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255 242 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
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256 243 <span class="s">}</span>
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257 244
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258 245 <span class="c"># Clear cached molecule data...</span>
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259 246 <span class="c">#</span>
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260 <a name="_ClearMoleculeDataCache-"></a> 247 <span class="k">sub </span><span class="m">_ClearMoleculeDataCache</span> <span class="s">{</span>
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261 248 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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262 249
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263 250 <span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">Atoms</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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264 251
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265 252 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
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266 253 <span class="s">}</span>
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267 254
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268 255 <span class="c"># Return a string containg data for SLogPAndSMRDescriptors object...</span>
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269 256 <span class="c">#</span>
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270 <a name="StringifySLogPAndSMRDescriptors-"></a> 257 <span class="k">sub </span><span class="m">StringifySLogPAndSMRDescriptors</span> <span class="s">{</span>
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271 258 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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272 259 <span class="k">my</span><span class="s">(</span><span class="i">$SLogPAndSMRDescriptorsString</span><span class="s">)</span><span class="sc">;</span>
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273 260
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274 261 <span class="i">$SLogPAndSMRDescriptorsString</span> = <span class="q">&quot;MolecularDescriptorType: $This-&gt;{Type}; &quot;</span> . <span class="i">$This</span><span class="i">-&gt;_StringifyDescriptorNamesAndValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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275 262
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276 263 <span class="k">return</span> <span class="i">$SLogPAndSMRDescriptorsString</span><span class="sc">;</span>
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277 264 <span class="s">}</span>
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278 265
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279 266 <span class="c"># Is it a SLogPAndSMRDescriptors object?</span>
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280 <a name="_IsSLogPAndSMRDescriptors-"></a> 267 <span class="k">sub </span><span class="m">_IsSLogPAndSMRDescriptors</span> <span class="s">{</span>
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281 268 <span class="k">my</span><span class="s">(</span><span class="i">$Object</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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282 269
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283 270 <span class="k">return</span> <span class="s">(</span><span class="i">Scalar::Util::blessed</span><span class="s">(</span><span class="i">$Object</span><span class="s">)</span> &amp;&amp; <span class="i">$Object</span><span class="i">-&gt;isa</span><span class="s">(</span><span class="i">$ClassName</span><span class="s">)</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span>
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284 271 <span class="s">}</span>
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285 272
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286 <a name="EOF-"></a></pre>
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287 <p>&nbsp;</p>
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288 <br />
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289 <center>
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290 <img src="../../../images/h2o2.png">
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291 </center>
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292 </body>
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293 </html>