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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>
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