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