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     3 <title>MayaChemTools:Code:MolecularDescriptors::SLogPAndSMRDescriptors.pm</title>
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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 <msud@san.rr.com></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 <http://www.gnu.org/licenses/> 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">=></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">'""'</span> <span class="cm">=></span> <span class="q">'StringifySLogPAndSMRDescriptors'</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">$Class</span><span class="i">->SUPER::new</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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    74   61   <span class="k">bless</span> <span class="i">$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">$This</span><span class="i">->_InitializeSLogPAndSMRDescriptors</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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    76   63 
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    77   64   <span class="i">$This</span><span class="i">->_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">'SLogP'</span><span class="cm">,</span> <span class="q">'SMR'</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>->{<span class="w">Type</span>} = <span class="q">'SLogPAndSMR'</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">$This</span>->{<span class="w">AtomTypes</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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   110   97 
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   111   98   <span class="c"># Intialize descriptor names and values...</span>
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   112   99   <span class="i">$This</span><span class="i">->_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">"Set${Name}"</span><span class="sc">;</span>
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   125  112     <span class="i">$This</span><span class="i">->$MethodName</span><span class="s">(</span><span class="i">$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">$This</span><span class="i">->_InitializeDescriptorValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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   146  133 
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   147  134   <span class="c"># Check availability of molecule...</span>
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   148  135   <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span>->{<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">"Warning: ${ClassName}->GenerateDescriptors: $This->{Type} molecular descriptors generation didn't succeed: Molecule data is not available: Molecule object hasn't been set..."</span><span class="sc">;</span>
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   150  137     <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
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   151  138   <span class="s">}</span>
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   152  139 
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   153  140   <span class="c"># Cache appropriate molecule data...</span>
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   154  141   <span class="i">$This</span><span class="i">->_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">->_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">"Warning: ${ClassName}->GenerateDescriptors: $This->{Type} molecular descriptors generation didn't succeed: Couldn't assign valid SLogPAndSMR atom types to all atoms..."</span><span class="sc">;</span>
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   159  146     <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
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   160  147   <span class="s">}</span>
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   161  148 
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   162  149   <span class="c"># Calculate descriptor values...</span>
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   163  150   <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span><span class="i">->_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">"Warning: ${ClassName}->GenerateDescriptors: $This->{Type} molecular description generation didn't succeed: Couldn't calculate SLogPAndSMR values corresponding to assigned SLogP atom types..."</span><span class="sc">;</span>
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   165  152     <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
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   166  153   <span class="s">}</span>
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   167  154 
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   168  155   <span class="c"># Set final descriptor values...</span>
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   169  156   <span class="i">$This</span><span class="i">->_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">$This</span><span class="i">->_ClearMoleculeDataCache</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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   173  160 
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   174  161   <span class="k">return</span> <span class="i">$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">$This</span>->{<span class="w">AtomTypes</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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   184  171 
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   185  172   <span class="c"># Assign atom types...</span>
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   186  173   <span class="i">$SLogPAtomTypes</span> = <span class="i">new</span> <span class="i">AtomTypes::SLogPAtomTypes</span><span class="s">(</span><span class="q">'Molecule'</span> <span class="cm">=></span> <span class="i">$This</span>->{<span class="w">Molecule</span>}<span class="cm">,</span> <span class="q">'IgnoreHydrogens'</span> <span class="cm">=></span> <span class="n">0</span><span class="s">)</span><span class="sc">;</span>
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   187  174   <span class="i">$SLogPAtomTypes</span><span class="i">->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">$SLogPAtomTypes</span><span class="i">->IsAtomTypesAssignmentSuccessful</span><span class="s">(</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
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   191  178     <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
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   192  179   <span class="s">}</span>
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   193  180 
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   194  181   <span class="c"># Collect assigned atom types...</span>
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   195  182   <span class="k">for</span> <span class="i">$Atom</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}}<span class="s">)</span> <span class="s">{</span>
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   196  183     <span class="i">$AtomID</span> = <span class="i">$Atom</span><span class="i">->GetID</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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   197  184     <span class="i">$This</span>->{<span class="w">AtomTypes</span>}{<span class="i">$AtomID</span>} = <span class="i">$SLogPAtomTypes</span><span class="i">->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">$This</span>->{<span class="w">AtomTypes</span>}}<span class="s">)</span> <span class="s">{</span>
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   215  202     <span class="i">$AtomType</span> = <span class="i">$This</span>->{<span class="w">AtomTypes</span>}{<span class="i">$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">$SLogPAndSMRDataRef</span>->{<span class="w">DataCol4</span>}{<span class="i">$AtomType</span>}<span class="s">)</span> && <span class="k">exists</span><span class="s">(</span><span class="i">$SLogPAndSMRDataRef</span>->{<span class="w">DataCol5</span>}{<span class="i">$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>->{<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">$SLogPAndSMRDataRef</span>->{<span class="w">DataCol5</span>}{<span class="i">$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">$This</span>->{<span class="w">SLogP</span>} = <span class="i">MathUtil::round</span><span class="s">(</span><span class="i">$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">$This</span>->{<span class="w">SMR</span>} = <span class="i">MathUtil::round</span><span class="s">(</span><span class="i">$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">$This</span>->{<span class="w">DescriptorsGenerated</span>} = <span class="n">1</span><span class="sc">;</span>
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 | 
   242  229 
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 | 
   243  230   <span class="i">$This</span><span class="i">->SetDescriptorValues</span><span class="s">(</span><span class="i">$This</span>->{<span class="w">SLogP</span>}<span class="cm">,</span> <span class="i">$This</span>->{<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">$This</span><span class="sc">;</span>
 | 
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 | 
   246  233 <span class="s">}</span>
 | 
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 | 
   247  234 
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 | 
   248  235 <span class="c"># Cache  appropriate molecule data...</span>
 | 
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 | 
   249  236 <span class="c">#</span>
 | 
| 
 | 
   250 <a name="_SetupMoleculeDataCache-"></a> 237 <span class="k">sub </span><span class="m">_SetupMoleculeDataCache</span> <span class="s">{</span>
 | 
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 | 
   251  238   <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
 | 
| 
 | 
   252  239 
 | 
| 
 | 
   253  240   <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}} = <span class="i">$This</span><span class="i">->GetMolecule</span><span class="s">(</span><span class="s">)</span><span class="i">->GetAtoms</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
 | 
| 
 | 
   254  241 
 | 
| 
 | 
   255  242   <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
 | 
| 
 | 
   256  243 <span class="s">}</span>
 | 
| 
 | 
   257  244 
 | 
| 
 | 
   258  245 <span class="c"># Clear cached molecule data...</span>
 | 
| 
 | 
   259  246 <span class="c">#</span>
 | 
| 
 | 
   260 <a name="_ClearMoleculeDataCache-"></a> 247 <span class="k">sub </span><span class="m">_ClearMoleculeDataCache</span> <span class="s">{</span>
 | 
| 
 | 
   261  248   <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
 | 
| 
 | 
   262  249 
 | 
| 
 | 
   263  250   <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
 | 
| 
 | 
   264  251 
 | 
| 
 | 
   265  252   <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
 | 
| 
 | 
   266  253 <span class="s">}</span>
 | 
| 
 | 
   267  254 
 | 
| 
 | 
   268  255 <span class="c"># Return a string containg data for SLogPAndSMRDescriptors object...</span>
 | 
| 
 | 
   269  256 <span class="c">#</span>
 | 
| 
 | 
   270 <a name="StringifySLogPAndSMRDescriptors-"></a> 257 <span class="k">sub </span><span class="m">StringifySLogPAndSMRDescriptors</span> <span class="s">{</span>
 | 
| 
 | 
   271  258   <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
 | 
| 
 | 
   272  259   <span class="k">my</span><span class="s">(</span><span class="i">$SLogPAndSMRDescriptorsString</span><span class="s">)</span><span class="sc">;</span>
 | 
| 
 | 
   273  260 
 | 
| 
 | 
   274  261   <span class="i">$SLogPAndSMRDescriptorsString</span> = <span class="q">"MolecularDescriptorType: $This->{Type}; "</span>  . <span class="i">$This</span><span class="i">->_StringifyDescriptorNamesAndValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
 | 
| 
 | 
   275  262 
 | 
| 
 | 
   276  263   <span class="k">return</span> <span class="i">$SLogPAndSMRDescriptorsString</span><span class="sc">;</span>
 | 
| 
 | 
   277  264 <span class="s">}</span>
 | 
| 
 | 
   278  265 
 | 
| 
 | 
   279  266 <span class="c"># Is it a SLogPAndSMRDescriptors object?</span>
 | 
| 
 | 
   280 <a name="_IsSLogPAndSMRDescriptors-"></a> 267 <span class="k">sub </span><span class="m">_IsSLogPAndSMRDescriptors</span> <span class="s">{</span>
 | 
| 
 | 
   281  268   <span class="k">my</span><span class="s">(</span><span class="i">$Object</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
 | 
| 
 | 
   282  269 
 | 
| 
 | 
   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">$Object</span><span class="s">)</span> && <span class="i">$Object</span><span class="i">->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>
 | 
| 
 | 
   284  271 <span class="s">}</span>
 | 
| 
 | 
   285  272 
 | 
| 
 | 
   286 <a name="EOF-"></a></pre>
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   287 <p> </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>
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