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<html> <head> <title>MayaChemTools:Code:MolecularDescriptors::MolecularDescriptorsGenerator.pm</title> <meta http-equiv="content-type" content="text/html;charset=utf-8"> <link rel="stylesheet" type="text/css" href="../../../css/MayaChemToolsCode.css"> </head> <body leftmargin="20" rightmargin="20" topmargin="10" bottommargin="10"> <br/> <center> <a href="http://www.mayachemtools.org" title="MayaChemTools Home"><img src="../../../images/MayaChemToolsLogo.gif" border="0" alt="MayaChemTools"></a> </center> <br/> <pre> <a name="package-MolecularDescriptors::MolecularDescriptorsGenerator-"></a> 1 <span class="k">package </span><span class="i">MolecularDescriptors::MolecularDescriptorsGenerator</span><span class="sc">;</span> 2 <span class="c">#</span> 3 <span class="c"># $RCSfile: MolecularDescriptorsGenerator.pm,v $</span> 4 <span class="c"># $Date: 2015/02/28 20:49:20 $</span> 5 <span class="c"># $Revision: 1.13 $</span> 6 <span class="c">#</span> 7 <span class="c"># Author: Manish Sud <msud@san.rr.com></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 <http://www.gnu.org/licenses/> 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">ObjectProperty</span><span class="sc">;</span> 34 <span class="k">use</span> <span class="w">TextUtil</span> <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 35 <span class="k">use</span> <span class="w">FileUtil</span> <span class="s">(</span><span class="s">)</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 39 <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> 40 41 <span class="i">@ISA</span> = <span class="q">qw(ObjectProperty Exporter)</span><span class="sc">;</span> 42 <span class="i">@EXPORT</span> = <span class="q">qw()</span><span class="sc">;</span> 43 <span class="i">@EXPORT_OK</span> = <span class="q">qw(GetAvailableDescriptorClassNames GetAvailableClassAndDescriptorNames GetAvailableDescriptorNames GetAvailableDescriptorNamesForDescriptorClass GetAvailableClassNameForDescriptorName GetRuleOf5DescriptorNames GetRuleOf3DescriptorNames IsDescriptorClassNameAvailable IsDescriptorNameAvailable)</span><span class="sc">;</span> 44 45 <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> 46 47 <span class="c"># Setup class variables...</span> 48 <span class="k">my</span><span class="s">(</span><span class="i">$ClassName</span><span class="cm">,</span> <span class="i">%DescriptorsDataMap</span><span class="s">)</span><span class="sc">;</span> 49 <span class="i">_InitializeClass</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 50 51 <span class="c"># Overload Perl functions...</span> 52 <span class="k">use</span> <span class="w">overload</span> <span class="q">'""'</span> <span class="cm">=></span> <span class="q">'StringifyMolecularDescriptorsGenerator'</span><span class="sc">;</span> 53 54 <span class="c"># Class constructor...</span> <a name="new-"></a> 55 <span class="k">sub </span><span class="m">new</span> <span class="s">{</span> 56 <span class="k">my</span><span class="s">(</span><span class="i">$Class</span><span class="cm">,</span> <span class="i">%NamesAndValues</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 57 58 <span class="c"># Initialize object...</span> 59 <span class="k">my</span> <span class="i">$This</span> = <span class="s">{</span><span class="s">}</span><span class="sc">;</span> 60 <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">$Class</span><span class="sc">;</span> 61 <span class="i">$This</span><span class="i">->_InitializeMolecularDescriptorsGenerator</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 62 63 <span class="i">$This</span><span class="i">->_InitializeMolecularDescriptorsGeneratorProperties</span><span class="s">(</span><span class="i">%NamesAndValues</span><span class="s">)</span><span class="sc">;</span> 64 65 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> 66 <span class="s">}</span> 67 68 <span class="c"># Initialize class ...</span> <a name="_InitializeClass-"></a> 69 <span class="k">sub </span><span class="m">_InitializeClass</span> <span class="s">{</span> 70 <span class="c">#Class name...</span> 71 <span class="i">$ClassName</span> = <span class="w">__PACKAGE__</span><span class="sc">;</span> 72 73 <span class="c"># Load available molecular descriptor classes...</span> 74 <span class="i">_LoadMolecularDescriptorsData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 75 76 <span class="s">}</span> 77 78 <span class="c"># Initialize object data...</span> 79 <span class="c">#</span> <a name="_InitializeMolecularDescriptorsGenerator-"></a> 80 <span class="k">sub </span><span class="m">_InitializeMolecularDescriptorsGenerator</span> <span class="s">{</span> 81 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 82 83 <span class="c"># Type of desciptors to generate...</span> 84 <span class="c">#</span> 85 <span class="c"># The current release of MayaChemTools supports generation of four sets of</span> 86 <span class="c"># descriptors: All available descriptors, rule of 5 or 3 descriptors or a specified</span> 87 <span class="c"># set of descriptors.</span> 88 <span class="c">#</span> 89 <span class="c"># Possible values: All, RuleOf5, RuleOf3 or Specify</span> 90 <span class="c">#</span> 91 <span class="c"># RuleOf5 [ Ref 91 ] descriptor names: MolecularWeight, HydrogenBondDonors, HydrogenBondAcceptors,</span> 92 <span class="c"># SLogP. RuleOf5 states: MolecularWeight <= 500, HydrogenBondDonors <= 5, HydrogenBondAcceptors <= 10,</span> 93 <span class="c"># and logP <= 5.</span> 94 <span class="c">#</span> 95 <span class="c"># RuleOf3 [ Ref 92 ] descriptor names: MolecularWeight, RotatableBonds, HydrogenBondDonors,</span> 96 <span class="c"># HydrogenBondAcceptors, SLogP, TPSA. RuleOf3 states: MolecularWeight <= 300, RotatableBonds <= 3,</span> 97 <span class="c"># HydrogenBondDonors <= 3, HydrogenBondAcceptors <= 3, logP <= 3, and TPSA <= 60.</span> 98 <span class="c">#</span> 99 <span class="c"># For Specify value of Mode, a set of descritor names must be specified using</span> 100 <span class="c"># DescriptorNames parameter.</span> 101 <span class="c">#</span> 102 <span class="c"># Default: All</span> 103 <span class="c">#</span> 104 <span class="i">$This</span>->{<span class="w">Mode</span>} = <span class="q">''</span><span class="sc">;</span> 105 106 <span class="c"># Descriptor names used to generate descriptor values during a specified descriptor</span> 107 <span class="c"># generation mode...</span> 108 <span class="c">#</span> 109 <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">DescriptorNames</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 110 111 <span class="c"># Descriptor calculation control parameters for specified descriptor class names...</span> 112 <span class="c">#</span> 113 <span class="c"># These parameters are passed on to appropriate descriptor classes during</span> 114 <span class="c"># instantiations of descriptor class objects.</span> 115 <span class="c">#</span> 116 <span class="i">%</span>{<span class="i">$This</span>->{<span class="w">DescriptorClassParameters</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 117 118 <span class="i">$This</span>->{<span class="w">DescriptorClassesInstantiated</span>} = <span class="n">0</span><span class="sc">;</span> 119 120 <span class="c"># Descriptor class names and objects corresponding to specified descriptor names...</span> 121 <span class="c">#</span> 122 <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">DescriptorClassNames</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 123 <span class="i">%</span>{<span class="i">$This</span>->{<span class="w">DescriptorClassObjects</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 124 125 <span class="c"># Descriptor values generated for specified descriptor names...</span> 126 <span class="c">#</span> 127 <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">DescriptorValues</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 128 129 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> 130 <span class="s">}</span> 131 132 <span class="c"># Initialize object properties...</span> 133 <span class="c">#</span> <a name="_InitializeMolecularDescriptorsGeneratorProperties-"></a> 134 <span class="k">sub </span><span class="m">_InitializeMolecularDescriptorsGeneratorProperties</span> <span class="s">{</span> 135 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">%NamesAndValues</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 136 137 <span class="k">my</span><span class="s">(</span><span class="i">$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> 138 <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> 139 <span class="i">$MethodName</span> = <span class="q">"Set${Name}"</span><span class="sc">;</span> 140 <span class="i">$This</span><span class="i">->$MethodName</span><span class="s">(</span><span class="i">$Value</span><span class="s">)</span><span class="sc">;</span> 141 <span class="s">}</span> 142 143 <span class="c"># Set default value for Mode...</span> 144 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span>->{<span class="w">Mode</span>}<span class="s">)</span> <span class="s">{</span> 145 <span class="i">$This</span>->{<span class="w">Mode</span>} = <span class="q">'All'</span><span class="sc">;</span> 146 <span class="s">}</span> 147 148 <span class="i">$This</span><span class="i">->_CheckAndInitializeDescriptorNames</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 149 150 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> 151 <span class="s">}</span> 152 153 <span class="c"># Set descriptors generation mode......</span> 154 <span class="c">#</span> <a name="SetMode-"></a> 155 <span class="k">sub </span><span class="m">SetMode</span> <span class="s">{</span> 156 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$Value</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 157 158 <span class="c"># All - all available descriptors</span> 159 <span class="c"># Specify - Specified set of descriptors</span> 160 161 <span class="k">if</span> <span class="s">(</span><span class="i">$Value</span> !~ <span class="q">/^(All|RuleOf5|RuleOf3|Specify)$/i</span><span class="s">)</span> <span class="s">{</span> 162 <span class="w">croak</span> <span class="q">"Error: ${ClassName}->SetMode: Mode value, $Value, is not valid; Supported values: All, RuleOf5, RuleOf3 or Specify..."</span><span class="sc">;</span> 163 <span class="s">}</span> 164 165 <span class="i">$This</span>->{<span class="w">Mode</span>} = <span class="i">$Value</span><span class="sc">;</span> 166 167 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> 168 <span class="s">}</span> 169 170 <span class="c"># Set descriptor names to use for generating descriptor values using an array</span> 171 <span class="c"># or reference to an array...</span> 172 <span class="c">#</span> <a name="SetDescriptorNames-"></a> 173 <span class="k">sub </span><span class="m">SetDescriptorNames</span> <span class="s">{</span> 174 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">@Values</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 175 176 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">Mode</span>} =~ <span class="q">/^All$/i</span><span class="s">)</span> <span class="s">{</span> 177 <span class="w">croak</span> <span class="q">"Error: ${ClassName}->SetDescriptorNames: Descriptor names cann't be specified during \"All\" value of descsriptors generation \"Mode\"..."</span><span class="sc">;</span> 178 <span class="s">}</span> 179 180 <span class="k">if</span> <span class="s">(</span>!<span class="i">@Values</span><span class="s">)</span> <span class="s">{</span> 181 <span class="k">return</span><span class="sc">;</span> 182 <span class="s">}</span> 183 184 <span class="k">my</span><span class="s">(</span><span class="i">$FirstValue</span><span class="cm">,</span> <span class="i">$TypeOfFirstValue</span><span class="s">)</span><span class="sc">;</span> 185 186 <span class="i">$FirstValue</span> = <span class="i">$Values</span>[<span class="n">0</span>]<span class="sc">;</span> 187 <span class="i">$TypeOfFirstValue</span> = <span class="k">ref</span> <span class="i">$FirstValue</span><span class="sc">;</span> 188 189 <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">DescriptorNames</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 190 191 <span class="k">if</span> <span class="s">(</span><span class="i">$TypeOfFirstValue</span> =~ <span class="q">/^ARRAY/</span><span class="s">)</span> <span class="s">{</span> 192 <span class="c"># Initialize using array refernce...</span> 193 <span class="k">push</span> <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">DescriptorNames</span>}}<span class="cm">,</span> <span class="i">@</span>{<span class="i">$FirstValue</span>}<span class="sc">;</span> 194 <span class="s">}</span> 195 <span class="k">else</span> <span class="s">{</span> 196 <span class="c"># It's a list of values...</span> 197 <span class="k">push</span> <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">DescriptorNames</span>}}<span class="cm">,</span> <span class="i">@Values</span><span class="sc">;</span> 198 <span class="s">}</span> 199 200 <span class="c"># Make sure specified descriptor names are valid...</span> 201 <span class="i">$This</span><span class="i">->_ValidateDescriptorNames</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 202 203 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> 204 <span class="s">}</span> 205 206 <span class="c"># Get descriptor names as an array...</span> 207 <span class="c">#</span> <a name="GetDescriptorNames-"></a> 208 <span class="k">sub </span><span class="m">GetDescriptorNames</span> <span class="s">{</span> 209 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 210 211 <span class="k">return</span> <span class="k">wantarray</span> ? <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">DescriptorNames</span>}} <span class="co">:</span> <span class="k">scalar</span> <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">DescriptorNames</span>}}<span class="sc">;</span> 212 <span class="s">}</span> 213 214 <span class="c"># Get all descriptor values as an array...</span> 215 <span class="c">#</span> <a name="GetDescriptorValues-"></a> 216 <span class="k">sub </span><span class="m">GetDescriptorValues</span> <span class="s">{</span> 217 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 218 219 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">DescriptorsGenerated</span>}<span class="s">)</span> <span class="s">{</span> 220 <span class="k">return</span> <span class="k">wantarray</span> ? <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">DescriptorValues</span>}} <span class="co">:</span> <span class="k">scalar</span> <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">DescriptorValues</span>}}<span class="sc">;</span> 221 <span class="s">}</span> 222 <span class="k">else</span> <span class="s">{</span> 223 <span class="k">my</span><span class="s">(</span><span class="i">@DescriptorValues</span><span class="s">)</span><span class="sc">;</span> 224 225 <span class="i">@DescriptorValues</span> = <span class="s">(</span><span class="q">'None'</span><span class="s">)</span> x <span class="k">scalar</span> <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">DescriptorNames</span>}}<span class="sc">;</span> 226 227 <span class="k">return</span> <span class="k">wantarray</span> ? <span class="i">@DescriptorValues</span> <span class="co">:</span> <span class="k">scalar</span> <span class="i">@DescriptorValues</span><span class="sc">;</span> 228 <span class="s">}</span> 229 <span class="s">}</span> 230 231 <span class="c"># Get descriptor value for a specified descriptor name...</span> 232 <span class="c">#</span> <a name="GetDescriptorValueByName-"></a> 233 <span class="k">sub </span><span class="m">GetDescriptorValueByName</span> <span class="s">{</span> 234 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$Name</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 235 <span class="k">my</span><span class="s">(</span><span class="i">%NamesAndValues</span><span class="s">)</span><span class="sc">;</span> 236 237 <span class="i">%NamesAndValues</span> = <span class="i">$This</span><span class="i">->GetDescriptorNamesAndValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 238 239 <span class="k">return</span> <span class="k">exists</span> <span class="i">$NamesAndValues</span>{<span class="i">$Name</span>} ? <span class="i">$NamesAndValues</span>{<span class="i">$Name</span>} <span class="co">:</span> <span class="q">'None'</span><span class="sc">;</span> 240 241 <span class="s">}</span> 242 243 <span class="c"># Get calculated molecular descriptor names sand values as a hash with names</span> 244 <span class="c"># and values as key/value pairs...</span> 245 <span class="c">#</span> <a name="GetDescriptorNamesAndValues-"></a> 246 <span class="k">sub </span><span class="m">GetDescriptorNamesAndValues</span> <span class="s">{</span> 247 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 248 <span class="k">my</span><span class="s">(</span><span class="i">%NamesAndValues</span><span class="s">)</span><span class="sc">;</span> 249 250 <span class="i">%NamesAndValues</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 251 <span class="i">@NamesAndValues</span>{ <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">DescriptorNames</span>}} } = <span class="i">$This</span><span class="i">->GetDescriptorValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 252 253 <span class="k">return</span> <span class="i">%NamesAndValues</span><span class="sc">;</span> 254 <span class="s">}</span> 255 256 <span class="c"># Set up descriptor calculation control parameters for a specified descriptor class name...</span> 257 <span class="c">#</span> 258 <span class="c"># The specified parameter names and values are simply passed on to specified descriptor</span> 259 <span class="c"># class during instantiation of descriptor class object without any performing any validation</span> 260 <span class="c"># of parameter names and associated values. It's up to the appropriate descriptor class methods</span> 261 <span class="c"># to validate these parameters and values.</span> 262 <span class="c">#</span> 263 <span class="c"># In addition to specified parameter names and values, the parameter hash must also contain</span> 264 <span class="c"># descriptor class name as key and value pair with DescriptorClassName as key with class</span> 265 <span class="c"># name as value.</span> 266 <span class="c">#</span> <a name="SetDescriptorClassParameters-"></a> 267 <span class="k">sub </span><span class="m">SetDescriptorClassParameters</span> <span class="s">{</span> 268 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">%NamesAndValues</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 269 <span class="k">my</span><span class="s">(</span><span class="i">$DescriptorClassName</span><span class="cm">,</span> <span class="i">$Name</span><span class="cm">,</span> <span class="i">$Value</span><span class="s">)</span><span class="sc">;</span> 270 271 <span class="k">if</span> <span class="s">(</span>!<span class="k">exists</span> <span class="i">$NamesAndValues</span>{<span class="w">DescriptorClassName</span>}<span class="s">)</span> <span class="s">{</span> 272 <span class="w">croak</span> <span class="q">"Error: ${ClassName}->_SetDescriptorNameParameters: Can't set descriptor class name paramaters: DescriptorClassName is not specified..."</span><span class="sc">;</span> 273 <span class="s">}</span> 274 275 <span class="i">$DescriptorClassName</span> = <span class="i">$NamesAndValues</span>{<span class="w">DescriptorClassName</span>}<span class="sc">;</span> 276 <span class="k">if</span> <span class="s">(</span>!<span class="i">IsDescriptorClassNameAvailable</span><span class="s">(</span><span class="i">$DescriptorClassName</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 277 <span class="w">carp</span> <span class="q">"Warning: ${ClassName}->_SetDescriptorClassParameters: Can't set descriptor class name paramaters: Specified descriptor class name, $DescriptorClassName, is not available..."</span><span class="sc">;</span> 278 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> 279 <span class="s">}</span> 280 281 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$This</span>->{<span class="w">DescriptorClassParameters</span>}{<span class="i">$DescriptorClassName</span>}<span class="s">)</span> <span class="s">{</span> 282 <span class="w">carp</span> <span class="q">"Warning: ${ClassName}->SetDescriptorClassParameters: Class name parameters for $DescriptorClassName have already been specified: Replacing previous values..."</span><span class="sc">;</span> 283 <span class="s">}</span> 284 285 <span class="i">%</span>{<span class="i">$This</span>->{<span class="w">DescriptorClassParameters</span>}{<span class="i">$DescriptorClassName</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 286 <span class="j">NAME:</span> <span class="k">while</span> <span class="s">(</span><span class="s">(</span><span class="i">$Name</span><span class="cm">,</span> <span class="i">$Value</span><span class="s">)</span> = <span class="k">each</span> <span class="i">%NamesAndValues</span><span class="s">)</span> <span class="s">{</span> 287 <span class="k">if</span> <span class="s">(</span><span class="i">$Name</span> =~ <span class="q">/^DescriptorClassName$/</span><span class="s">)</span> <span class="s">{</span> 288 <span class="k">next</span> <span class="j">NAME</span><span class="sc">;</span> 289 <span class="s">}</span> 290 <span class="i">$This</span>->{<span class="w">DescriptorClassParameters</span>}{<span class="i">$DescriptorClassName</span>}{<span class="i">$Name</span>} = <span class="i">$Value</span><span class="sc">;</span> 291 <span class="s">}</span> 292 293 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> 294 <span class="s">}</span> 295 296 <span class="c"># Get descriptor name parameters as a reference to hash of hashes with hash</span> 297 <span class="c"># keys corresponding to class name and class parameter name with hash value</span> 298 <span class="c"># as class parameter value...</span> 299 <span class="c">#</span> <a name="GetDescriptorClassParameters-"></a> 300 <span class="k">sub </span><span class="m">GetDescriptorClassParameters</span> <span class="s">{</span> 301 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 302 303 <span class="k">return</span> \<span class="i">%</span>{<span class="i">$This</span>->{<span class="w">DescriptorClassParameters</span>}}<span class="sc">;</span> 304 <span class="s">}</span> 305 306 <span class="c"># Get available descriptor class names as an array.</span> 307 <span class="c">#</span> 308 <span class="c"># This functionality can be either invoked as a class function or an</span> 309 <span class="c"># object method.</span> 310 <span class="c">#</span> <a name="GetAvailableDescriptorClassNames-"></a> 311 <span class="k">sub </span><span class="m">GetAvailableDescriptorClassNames</span> <span class="s">{</span> 312 313 <span class="k">return</span> <span class="k">wantarray</span> ? <span class="i">@</span>{<span class="i">$DescriptorsDataMap</span>{<span class="w">ClassNames</span>}} <span class="co">:</span> <span class="k">scalar</span> <span class="i">@</span>{<span class="i">$DescriptorsDataMap</span>{<span class="w">ClassNames</span>}}<span class="sc">;</span> 314 <span class="s">}</span> 315 316 <span class="c"># Get available descriptors class and descriptors names as a hash containing key/value</span> 317 <span class="c"># pairs corresponding to class name and an array of descriptor names available for the</span> 318 <span class="c"># class.</span> 319 <span class="c">#</span> 320 <span class="c"># This functionality can be either invoked as a class function or an</span> 321 <span class="c"># object method.</span> 322 <span class="c">#</span> <a name="GetAvailableClassAndDescriptorNames-"></a> 323 <span class="k">sub </span><span class="m">GetAvailableClassAndDescriptorNames</span> <span class="s">{</span> 324 <span class="k">my</span><span class="s">(</span><span class="i">$DescriptorClassName</span><span class="cm">,</span> <span class="i">@DescriptorNames</span><span class="cm">,</span> <span class="i">%ClassAndDescriptorNames</span><span class="s">)</span><span class="sc">;</span> 325 326 <span class="i">%ClassAndDescriptorNames</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 327 <span class="k">for</span> <span class="i">$DescriptorClassName</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$DescriptorsDataMap</span>{<span class="w">ClassNames</span>}}<span class="s">)</span> <span class="s">{</span> 328 <span class="i">@</span>{<span class="i">$ClassAndDescriptorNames</span>{<span class="i">$DescriptorClassName</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 329 <span class="k">push</span> <span class="i">@</span>{<span class="i">$ClassAndDescriptorNames</span>{<span class="i">$DescriptorClassName</span>}}<span class="cm">,</span> <span class="i">@</span>{<span class="i">$DescriptorsDataMap</span>{<span class="w">ClassToDescriptorNames</span>}{<span class="i">$DescriptorClassName</span>}}<span class="sc">;</span> 330 <span class="s">}</span> 331 332 <span class="k">return</span> <span class="i">%ClassAndDescriptorNames</span><span class="sc">;</span> 333 <span class="s">}</span> 334 335 <span class="c"># Get available descriptor names as an array.</span> 336 <span class="c">#</span> 337 <span class="c"># This functionality can be either invoked as a class function or an</span> 338 <span class="c"># object method.</span> 339 <span class="c">#</span> <a name="GetAvailableDescriptorNames-"></a> 340 <span class="k">sub </span><span class="m">GetAvailableDescriptorNames</span> <span class="s">{</span> 341 <span class="k">my</span><span class="s">(</span><span class="i">@DescriptorNames</span><span class="s">)</span><span class="sc">;</span> 342 343 <span class="i">@DescriptorNames</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 344 <span class="k">push</span> <span class="i">@DescriptorNames</span><span class="cm">,</span> <span class="k">map</span> <span class="s">{</span> <span class="i">@</span>{<span class="i">$DescriptorsDataMap</span>{<span class="w">ClassToDescriptorNames</span>}{<span class="i">$_</span>}} <span class="s">}</span> <span class="i">@</span>{<span class="i">$DescriptorsDataMap</span>{<span class="w">ClassNames</span>}}<span class="sc">;</span> 345 346 <span class="k">return</span> <span class="k">wantarray</span> ? <span class="i">@DescriptorNames</span> <span class="co">:</span> <span class="k">scalar</span> <span class="i">@DescriptorNames</span><span class="sc">;</span> 347 <span class="s">}</span> 348 349 <span class="c"># Is it a valid descriptors class name?</span> 350 <span class="c">#</span> 351 <span class="c"># This functionality can be either invoked as a class function or an</span> 352 <span class="c"># object method.</span> 353 <span class="c">#</span> <a name="IsDescriptorClassNameAvailable-"></a> 354 <span class="k">sub </span><span class="m">IsDescriptorClassNameAvailable</span> <span class="s">{</span> 355 <span class="k">my</span><span class="s">(</span><span class="i">$FirstParameter</span><span class="cm">,</span> <span class="i">$SecondParameter</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 356 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$DescriptorClassName</span><span class="s">)</span><span class="sc">;</span> 357 358 <span class="k">if</span> <span class="s">(</span><span class="s">(</span><span class="i">@_</span> == <span class="n">2</span><span class="s">)</span> && <span class="s">(</span><span class="i">_IsMolecularDescriptorsGenerator</span><span class="s">(</span><span class="i">$FirstParameter</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 359 <span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$DescriptorClassName</span><span class="s">)</span> = <span class="s">(</span><span class="i">$FirstParameter</span><span class="cm">,</span> <span class="i">$SecondParameter</span><span class="s">)</span><span class="sc">;</span> 360 <span class="s">}</span> 361 <span class="k">else</span> <span class="s">{</span> 362 <span class="s">(</span><span class="i">$DescriptorClassName</span><span class="s">)</span> = <span class="s">(</span><span class="i">$FirstParameter</span><span class="s">)</span><span class="sc">;</span> 363 <span class="s">}</span> 364 365 <span class="k">return</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$DescriptorsDataMap</span>{<span class="w">ClassToDescriptorNames</span>}{<span class="i">$DescriptorClassName</span>}<span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span> 366 <span class="s">}</span> 367 368 <span class="c"># Is it a valid descriptor name?</span> 369 <span class="c">#</span> 370 <span class="c"># This functionality can be either invoked as a class function or an</span> 371 <span class="c"># object method.</span> 372 <span class="c">#</span> <a name="IsDescriptorNameAvailable-"></a> 373 <span class="k">sub </span><span class="m">IsDescriptorNameAvailable</span> <span class="s">{</span> 374 <span class="k">my</span><span class="s">(</span><span class="i">$FirstParameter</span><span class="cm">,</span> <span class="i">$SecondParameter</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 375 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$DescriptorName</span><span class="s">)</span><span class="sc">;</span> 376 377 <span class="k">if</span> <span class="s">(</span><span class="s">(</span><span class="i">@_</span> == <span class="n">2</span><span class="s">)</span> && <span class="s">(</span><span class="i">_IsMolecularDescriptorsGenerator</span><span class="s">(</span><span class="i">$FirstParameter</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 378 <span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$DescriptorName</span><span class="s">)</span> = <span class="s">(</span><span class="i">$FirstParameter</span><span class="cm">,</span> <span class="i">$SecondParameter</span><span class="s">)</span><span class="sc">;</span> 379 <span class="s">}</span> 380 <span class="k">else</span> <span class="s">{</span> 381 <span class="s">(</span><span class="i">$DescriptorName</span><span class="s">)</span> = <span class="s">(</span><span class="i">$FirstParameter</span><span class="s">)</span><span class="sc">;</span> 382 <span class="s">}</span> 383 384 <span class="k">return</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$DescriptorsDataMap</span>{<span class="w">DescriptorToClassName</span>}{<span class="i">$DescriptorName</span>}<span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span> 385 <span class="s">}</span> 386 387 <span class="c"># Get available descriptors names for a descriptor class as an array.</span> 388 <span class="c">#</span> 389 <span class="c"># This functionality can be either invoked as a class function or an</span> 390 <span class="c"># object method.</span> 391 <span class="c">#</span> <a name="GetAvailableDescriptorNamesForDescriptorClass-"></a> 392 <span class="k">sub </span><span class="m">GetAvailableDescriptorNamesForDescriptorClass</span> <span class="s">{</span> 393 <span class="k">my</span><span class="s">(</span><span class="i">$FirstParameter</span><span class="cm">,</span> <span class="i">$SecondParameter</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 394 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$DescriptorClassName</span><span class="cm">,</span> <span class="i">@DescriptorNames</span><span class="s">)</span><span class="sc">;</span> 395 396 <span class="k">if</span> <span class="s">(</span><span class="s">(</span><span class="i">@_</span> == <span class="n">2</span><span class="s">)</span> && <span class="s">(</span><span class="i">_IsMolecularDescriptorsGenerator</span><span class="s">(</span><span class="i">$FirstParameter</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 397 <span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$DescriptorClassName</span><span class="s">)</span> = <span class="s">(</span><span class="i">$FirstParameter</span><span class="cm">,</span> <span class="i">$SecondParameter</span><span class="s">)</span><span class="sc">;</span> 398 <span class="s">}</span> 399 <span class="k">else</span> <span class="s">{</span> 400 <span class="s">(</span><span class="i">$DescriptorClassName</span><span class="s">)</span> = <span class="s">(</span><span class="i">$FirstParameter</span><span class="s">)</span><span class="sc">;</span> 401 <span class="s">}</span> 402 403 <span class="i">@DescriptorNames</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 404 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$DescriptorsDataMap</span>{<span class="w">ClassToDescriptorNames</span>}{<span class="i">$DescriptorClassName</span>}<span class="s">)</span> <span class="s">{</span> 405 <span class="k">push</span> <span class="i">@DescriptorNames</span><span class="cm">,</span> <span class="i">@</span>{<span class="i">$DescriptorsDataMap</span>{<span class="w">ClassToDescriptorNames</span>}{<span class="i">$DescriptorClassName</span>}}<span class="sc">;</span> 406 <span class="s">}</span> 407 408 <span class="k">return</span> <span class="k">wantarray</span> ? <span class="i">@DescriptorNames</span> <span class="co">:</span> <span class="k">scalar</span> <span class="i">@DescriptorNames</span><span class="sc">;</span> 409 <span class="s">}</span> 410 411 <span class="c"># Get available descriptors class name for a descriptor name.</span> 412 <span class="c">#</span> 413 <span class="c"># This functionality can be either invoked as a class function or an</span> 414 <span class="c"># object method.</span> 415 <span class="c">#</span> <a name="GetAvailableClassNameForDescriptorName-"></a> 416 <span class="k">sub </span><span class="m">GetAvailableClassNameForDescriptorName</span> <span class="s">{</span> 417 <span class="k">my</span><span class="s">(</span><span class="i">$FirstParameter</span><span class="cm">,</span> <span class="i">$SecondParameter</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 418 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$DescriptorClassName</span><span class="cm">,</span> <span class="i">$DescriptorName</span><span class="s">)</span><span class="sc">;</span> 419 420 <span class="k">if</span> <span class="s">(</span><span class="s">(</span><span class="i">@_</span> == <span class="n">2</span><span class="s">)</span> && <span class="s">(</span><span class="i">_IsMolecularDescriptorsGenerator</span><span class="s">(</span><span class="i">$FirstParameter</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 421 <span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$DescriptorName</span><span class="s">)</span> = <span class="s">(</span><span class="i">$FirstParameter</span><span class="cm">,</span> <span class="i">$SecondParameter</span><span class="s">)</span><span class="sc">;</span> 422 <span class="s">}</span> 423 <span class="k">else</span> <span class="s">{</span> 424 <span class="s">(</span><span class="i">$DescriptorName</span><span class="s">)</span> = <span class="s">(</span><span class="i">$FirstParameter</span><span class="s">)</span><span class="sc">;</span> 425 <span class="s">}</span> 426 427 <span class="i">$DescriptorClassName</span> = <span class="q">''</span><span class="sc">;</span> 428 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$DescriptorsDataMap</span>{<span class="w">DescriptorToClassName</span>}{<span class="i">$DescriptorName</span>}<span class="s">)</span> <span class="s">{</span> 429 <span class="i">$DescriptorClassName</span> = <span class="i">$DescriptorsDataMap</span>{<span class="w">DescriptorToClassName</span>}{<span class="i">$DescriptorName</span>}<span class="sc">;</span> 430 <span class="s">}</span> 431 432 <span class="k">return</span> <span class="i">$DescriptorClassName</span><span class="sc">;</span> 433 <span class="s">}</span> 434 435 <span class="c"># Get RuleOf5 descriptor names as an array.</span> 436 <span class="c">#</span> 437 <span class="c"># This functionality can be either invoked as a class function or an</span> 438 <span class="c"># object method.</span> 439 <span class="c">#</span> <a name="GetRuleOf5DescriptorNames-"></a> 440 <span class="k">sub </span><span class="m">GetRuleOf5DescriptorNames</span> <span class="s">{</span> 441 <span class="k">my</span><span class="s">(</span><span class="i">@DescriptorNames</span><span class="s">)</span><span class="sc">;</span> 442 443 <span class="i">@DescriptorNames</span> = <span class="q">qw(MolecularWeight HydrogenBondDonors HydrogenBondAcceptors SLogP)</span><span class="sc">;</span> 444 445 <span class="k">return</span> <span class="k">wantarray</span> ? <span class="i">@DescriptorNames</span> <span class="co">:</span> <span class="k">scalar</span> <span class="i">@DescriptorNames</span><span class="sc">;</span> 446 <span class="s">}</span> 447 448 <span class="c"># Get RuleOf3 descriptor names as an array.</span> 449 <span class="c">#</span> 450 <span class="c"># This functionality can be either invoked as a class function or an</span> 451 <span class="c"># object method.</span> 452 <span class="c">#</span> <a name="GetRuleOf3DescriptorNames-"></a> 453 <span class="k">sub </span><span class="m">GetRuleOf3DescriptorNames</span> <span class="s">{</span> 454 <span class="k">my</span><span class="s">(</span><span class="i">@DescriptorNames</span><span class="s">)</span><span class="sc">;</span> 455 456 <span class="i">@DescriptorNames</span> = <span class="q">qw(MolecularWeight RotatableBonds HydrogenBondDonors HydrogenBondAcceptors SLogP TPSA)</span><span class="sc">;</span> 457 458 <span class="k">return</span> <span class="k">wantarray</span> ? <span class="i">@DescriptorNames</span> <span class="co">:</span> <span class="k">scalar</span> <span class="i">@DescriptorNames</span><span class="sc">;</span> 459 <span class="s">}</span> 460 461 462 <span class="c"># Set molecule object...</span> 463 <span class="c">#</span> <a name="SetMolecule-"></a> 464 <span class="k">sub </span><span class="m">SetMolecule</span> <span class="s">{</span> 465 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$Molecule</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 466 467 <span class="i">$This</span>->{<span class="w">Molecule</span>} = <span class="i">$Molecule</span><span class="sc">;</span> 468 469 <span class="c"># Weaken the reference to disable increment of reference count...</span> 470 <span class="i">Scalar::Util::weaken</span><span class="s">(</span><span class="i">$This</span>->{<span class="w">Molecule</span>}<span class="s">)</span><span class="sc">;</span> 471 472 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> 473 <span class="s">}</span> 474 475 <span class="c"># Generate specified molecular descriptors...</span> 476 <span class="c">#</span> 477 <span class="c"># After instantiating descriptor class objects at first invocation and initialializing</span> 478 <span class="c"># descriptor values during subsequent invocations, GenerateDescriptors method</span> 479 <span class="c"># provided by each descriptor class is used to calculate descriptor values for</span> 480 <span class="c"># specified descriptors.</span> 481 <span class="c">#</span> <a name="GenerateDescriptors-"></a> 482 <span class="k">sub </span><span class="m">GenerateDescriptors</span> <span class="s">{</span> 483 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 484 <span class="k">my</span><span class="s">(</span><span class="i">$DescriptorClassName</span><span class="cm">,</span> <span class="i">$DescriptorClassObject</span><span class="s">)</span><span class="sc">;</span> 485 486 <span class="c"># Initialize descriptor values...</span> 487 <span class="i">$This</span><span class="i">->_InitializeDescriptorValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 488 489 <span class="c"># Instantiate decriptor classed corresponding to specified descriptors...</span> 490 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span>->{<span class="w">DescriptorClassesInstantiated</span>}<span class="s">)</span> <span class="s">{</span> 491 <span class="i">$This</span><span class="i">->_InstantiateDescriptorClasses</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 492 <span class="s">}</span> 493 494 <span class="c"># Check availability of molecule...</span> 495 <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> 496 <span class="w">carp</span> <span class="q">"Warning: ${ClassName}->GenerateDescriptors: $This->{Type} molecular descriptors generation didn't succeed: Molecule data is not available: Molecule object hasn't been set..."</span><span class="sc">;</span> 497 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> 498 <span class="s">}</span> 499 500 <span class="c"># Calculate descriptor values...</span> 501 <span class="k">for</span> <span class="i">$DescriptorClassName</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">DescriptorClassNames</span>}}<span class="s">)</span> <span class="s">{</span> 502 <span class="i">$DescriptorClassObject</span> = <span class="i">$This</span>->{<span class="w">DescriptorClassObjects</span>}{<span class="i">$DescriptorClassName</span>}<span class="sc">;</span> 503 504 <span class="i">$DescriptorClassObject</span><span class="i">->SetMolecule</span><span class="s">(</span><span class="i">$This</span>->{<span class="w">Molecule</span>}<span class="s">)</span><span class="sc">;</span> 505 <span class="i">$DescriptorClassObject</span><span class="i">->GenerateDescriptors</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 506 507 <span class="k">if</span> <span class="s">(</span>!<span class="i">$DescriptorClassObject</span><span class="i">->IsDescriptorsGenerationSuccessful</span><span class="s">(</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 508 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> 509 <span class="s">}</span> 510 <span class="s">}</span> 511 512 <span class="c"># Set final descriptor values...</span> 513 <span class="i">$This</span><span class="i">->_SetFinalDescriptorValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 514 515 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> 516 <span class="s">}</span> 517 518 <span class="c"># Initialize descriptor values...</span> 519 <span class="c">#</span> <a name="_InitializeDescriptorValues-"></a> 520 <span class="k">sub </span><span class="m">_InitializeDescriptorValues</span> <span class="s">{</span> 521 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 522 523 <span class="i">$This</span>->{<span class="w">DescriptorsGenerated</span>} = <span class="n">0</span><span class="sc">;</span> 524 525 <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">DescriptorValues</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 526 527 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> 528 <span class="s">}</span> 529 530 <span class="c"># Setup final descriptor values...</span> 531 <span class="c">#</span> <a name="_SetFinalDescriptorValues-"></a> 532 <span class="k">sub </span><span class="m">_SetFinalDescriptorValues</span> <span class="s">{</span> 533 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 534 <span class="k">my</span><span class="s">(</span><span class="i">$DescriptorName</span><span class="cm">,</span> <span class="i">$DescriptorClassName</span><span class="cm">,</span> <span class="i">$DescriptorClassObject</span><span class="s">)</span><span class="sc">;</span> 535 536 <span class="i">$This</span>->{<span class="w">DescriptorsGenerated</span>} = <span class="n">1</span><span class="sc">;</span> 537 538 <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">DescriptorValues</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 539 540 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">Mode</span>} =~ <span class="q">/^All$/i</span><span class="s">)</span> <span class="s">{</span> 541 <span class="c"># Set descriptor values for all available descriptors...</span> 542 <span class="k">for</span> <span class="i">$DescriptorClassName</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">DescriptorClassNames</span>}}<span class="s">)</span> <span class="s">{</span> 543 <span class="i">$DescriptorClassObject</span> = <span class="i">$This</span>->{<span class="w">DescriptorClassObjects</span>}{<span class="i">$DescriptorClassName</span>}<span class="sc">;</span> 544 545 <span class="k">push</span> <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">DescriptorValues</span>}}<span class="cm">,</span> <span class="i">$DescriptorClassObject</span><span class="i">->GetDescriptorValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 546 <span class="s">}</span> 547 <span class="s">}</span> 548 <span class="k">else</span> <span class="s">{</span> 549 <span class="c"># Set descriptor values for a subset of available descriptors...</span> 550 <span class="k">for</span> <span class="i">$DescriptorName</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">DescriptorNames</span>}}<span class="s">)</span> <span class="s">{</span> 551 <span class="i">$DescriptorClassName</span> = <span class="i">$DescriptorsDataMap</span>{<span class="w">DescriptorToClassName</span>}{<span class="i">$DescriptorName</span>}<span class="sc">;</span> 552 <span class="i">$DescriptorClassObject</span> = <span class="i">$This</span>->{<span class="w">DescriptorClassObjects</span>}{<span class="i">$DescriptorClassName</span>}<span class="sc">;</span> 553 554 <span class="k">push</span> <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">DescriptorValues</span>}}<span class="cm">,</span> <span class="i">$DescriptorClassObject</span><span class="i">->GetDescriptorValueByName</span><span class="s">(</span><span class="i">$DescriptorName</span><span class="s">)</span><span class="sc">;</span> 555 <span class="s">}</span> 556 <span class="s">}</span> 557 558 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> 559 <span class="s">}</span> 560 561 <span class="c"># Is descriptors generation successful?</span> 562 <span class="c">#</span> 563 <span class="c"># Notes:</span> 564 <span class="c"># . After successful generation of descriptor values by each descriptor class</span> 565 <span class="c"># corresponding to specified descriptor names, DescriptorsCalculated to 1;</span> 566 <span class="c"># otherwise, it's set to 0.</span> 567 <span class="c">#</span> <a name="IsDescriptorsGenerationSuccessful-"></a> 568 <span class="k">sub </span><span class="m">IsDescriptorsGenerationSuccessful</span> <span class="s">{</span> 569 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 570 571 <span class="k">return</span> <span class="i">$This</span>->{<span class="w">DescriptorsGenerated</span>} ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span> 572 <span class="s">}</span> 573 574 <span class="c"># Check and set default descriptor names for generating descriptor values...</span> 575 <span class="c">#</span> <a name="_CheckAndInitializeDescriptorNames-"></a> 576 <span class="k">sub </span><span class="m">_CheckAndInitializeDescriptorNames</span> <span class="s">{</span> 577 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 578 579 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">Mode</span>} =~ <span class="q">/^(All|RuleOf5|RuleOf3)$/i</span><span class="s">)</span> <span class="s">{</span> 580 <span class="k">if</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">DescriptorNames</span>}}<span class="s">)</span> <span class="s">{</span> 581 <span class="w">croak</span> <span class="q">"Error: ${ClassName}->_CheckAndInitializeDescriptorNames: Descriptor names can't be specified during \"All, RuleOf5 or RuleOf3\" values of descsriptors generation \"Mode\"..."</span><span class="sc">;</span> 582 <span class="s">}</span> 583 <span class="s">}</span> 584 585 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">Mode</span>} =~ <span class="q">/^All$/i</span><span class="s">)</span> <span class="s">{</span> 586 <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">DescriptorNames</span>}} = <span class="i">GetAvailableDescriptorNames</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 587 <span class="s">}</span> 588 <span class="k">elsif</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">Mode</span>} =~ <span class="q">/^RuleOf5$/i</span><span class="s">)</span> <span class="s">{</span> 589 <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">DescriptorNames</span>}} = <span class="i">GetRuleOf5DescriptorNames</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 590 <span class="s">}</span> 591 <span class="k">elsif</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">Mode</span>} =~ <span class="q">/^RuleOf3$/i</span><span class="s">)</span> <span class="s">{</span> 592 <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">DescriptorNames</span>}} = <span class="i">GetRuleOf3DescriptorNames</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 593 <span class="s">}</span> 594 <span class="k">elsif</span> <span class="s">(</span><span class="i">$This</span>->{<span class="w">Mode</span>} =~ <span class="q">/^Specify$/i</span><span class="s">)</span> <span class="s">{</span> 595 <span class="k">if</span> <span class="s">(</span>!<span class="i">@</span>{<span class="i">$This</span>->{<span class="w">DescriptorNames</span>}}<span class="s">)</span> <span class="s">{</span> 596 <span class="w">croak</span> <span class="q">"Error: ${ClassName}->_CheckAndInitializeDescriptorNames: DescriptorNames must be specified during Specify value for Mode..."</span><span class="sc">;</span> 597 <span class="s">}</span> 598 <span class="s">}</span> 599 <span class="k">else</span> <span class="s">{</span> 600 <span class="w">croak</span> <span class="q">"Error: ${ClassName}->_CheckAndInitializeDescriptorNames: Mode value, $This->{Mode}, is not valid..."</span><span class="sc">;</span> 601 <span class="s">}</span> 602 <span class="s">}</span> 603 604 <span class="c"># Instantiate descriptor classes corresponding to specified descriptor names...</span> 605 <span class="c">#</span> <a name="_InstantiateDescriptorClasses-"></a> 606 <span class="k">sub </span><span class="m">_InstantiateDescriptorClasses</span> <span class="s">{</span> 607 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 608 <span class="k">my</span><span class="s">(</span><span class="i">$DescriptorClassName</span><span class="cm">,</span> <span class="i">$DescriptorName</span><span class="cm">,</span> <span class="i">$DescriptorClassPath</span><span class="s">)</span><span class="sc">;</span> 609 610 <span class="i">$This</span>->{<span class="w">DescriptorClassesInstantiated</span>} = <span class="n">1</span><span class="sc">;</span> 611 612 <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">DescriptorClassNames</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 613 <span class="i">%</span>{<span class="i">$This</span>->{<span class="w">DescriptorClassObjects</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 614 615 <span class="j">NAME:</span> <span class="k">for</span> <span class="i">$DescriptorName</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">DescriptorNames</span>}}<span class="s">)</span> <span class="s">{</span> 616 <span class="i">$DescriptorClassName</span> = <span class="i">$DescriptorsDataMap</span>{<span class="w">DescriptorToClassName</span>}{<span class="i">$DescriptorName</span>}<span class="sc">;</span> 617 618 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$This</span>->{<span class="w">DescriptorClassObjects</span>}{<span class="i">$DescriptorClassName</span>}<span class="s">)</span> <span class="s">{</span> 619 <span class="k">next</span> <span class="j">NAME</span><span class="sc">;</span> 620 <span class="s">}</span> 621 <span class="k">push</span> <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">DescriptorClassNames</span>}}<span class="cm">,</span> <span class="i">$DescriptorClassName</span><span class="sc">;</span> 622 623 <span class="i">$DescriptorClassPath</span> = <span class="i">$DescriptorsDataMap</span>{<span class="w">ClassNameToClassPath</span>}{<span class="i">$DescriptorClassName</span>}<span class="sc">;</span> 624 625 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$This</span>->{<span class="w">DescriptorClassParameters</span>}{<span class="i">$DescriptorClassName</span>}<span class="s">)</span> <span class="s">{</span> 626 <span class="i">$This</span>->{<span class="w">DescriptorClassObjects</span>}{<span class="i">$DescriptorClassName</span>} = <span class="i">$DescriptorClassPath</span><span class="i">->new</span><span class="s">(</span><span class="i">%</span>{<span class="i">$This</span>->{<span class="w">DescriptorClassParameters</span>}{<span class="i">$DescriptorClassName</span>}}<span class="s">)</span><span class="sc">;</span> 627 <span class="s">}</span> 628 <span class="k">else</span> <span class="s">{</span> 629 <span class="i">$This</span>->{<span class="w">DescriptorClassObjects</span>}{<span class="i">$DescriptorClassName</span>} = <span class="i">$DescriptorClassPath</span><span class="i">->new</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 630 <span class="s">}</span> 631 <span class="s">}</span> 632 633 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> 634 <span class="s">}</span> 635 636 <span class="c"># Return a string containg data for MolecularDescriptorsGenerator object...</span> 637 <span class="c">#</span> <a name="StringifyMolecularDescriptorsGenerator-"></a> 638 <span class="k">sub </span><span class="m">StringifyMolecularDescriptorsGenerator</span> <span class="s">{</span> 639 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 640 <span class="k">my</span><span class="s">(</span><span class="i">$TheString</span><span class="cm">,</span> <span class="i">$NamesAndValuesString</span><span class="cm">,</span> <span class="i">$Name</span><span class="cm">,</span> <span class="i">$Value</span><span class="cm">,</span> <span class="i">@NamesAndValuesInfo</span><span class="cm">,</span> <span class="i">%NamesAndValues</span><span class="s">)</span><span class="sc">;</span> 641 642 <span class="c"># Type of MolecularDescriptors...</span> 643 <span class="i">$TheString</span> = <span class="q">"MolecularDescriptorsGenerator: Mode - $This->{Mode}; SpecifiedDescriptorNames - < @{$This->{DescriptorNames}} >; AvailableMolecularDescriptorClassNames - < @{$DescriptorsDataMap{ClassNames}} >"</span><span class="sc">;</span> 644 645 <span class="i">@NamesAndValuesInfo</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 646 <span class="i">%NamesAndValues</span> = <span class="i">$This</span><span class="i">->GetDescriptorNamesAndValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 647 648 <span class="k">for</span> <span class="i">$Name</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">DescriptorNames</span>}}<span class="s">)</span> <span class="s">{</span> 649 <span class="i">$Value</span> = <span class="i">$NamesAndValues</span>{<span class="i">$Name</span>}<span class="sc">;</span> 650 <span class="i">$Value</span> = <span class="s">(</span><span class="i">TextUtil::IsEmpty</span><span class="s">(</span><span class="i">$Value</span><span class="s">)</span> || <span class="i">$Value</span> =~ <span class="q">/^None$/i</span><span class="s">)</span> ? <span class="q">'None'</span> <span class="co">:</span> <span class="i">$Value</span><span class="sc">;</span> 651 <span class="k">push</span> <span class="i">@NamesAndValuesInfo</span><span class="cm">,</span> <span class="q">"$Name - $Value"</span><span class="sc">;</span> 652 <span class="s">}</span> 653 <span class="k">if</span> <span class="s">(</span><span class="i">@NamesAndValuesInfo</span><span class="s">)</span> <span class="s">{</span> 654 <span class="i">$TheString</span> .= <span class="q">"Names - Values: <"</span> . <span class="i">TextUtil::JoinWords</span><span class="s">(</span>\<span class="i">@NamesAndValuesInfo</span><span class="cm">,</span> <span class="q">", "</span><span class="cm">,</span> <span class="n">0</span><span class="s">)</span> . <span class="q">">"</span><span class="sc">;</span> 655 <span class="s">}</span> 656 <span class="k">else</span> <span class="s">{</span> 657 <span class="i">$TheString</span> .= <span class="q">"Names - Values: < None>"</span><span class="sc">;</span> 658 <span class="s">}</span> 659 660 <span class="k">return</span> <span class="i">$TheString</span><span class="sc">;</span> 661 <span class="s">}</span> 662 663 <span class="c"># Is it a MolecularDescriptorsGenerator object?</span> <a name="_IsMolecularDescriptorsGenerator-"></a> 664 <span class="k">sub </span><span class="m">_IsMolecularDescriptorsGenerator</span> <span class="s">{</span> 665 <span class="k">my</span><span class="s">(</span><span class="i">$Object</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 666 667 <span class="k">return</span> <span class="s">(</span><span class="i">Scalar::Util::blessed</span><span class="s">(</span><span class="i">$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> 668 <span class="s">}</span> 669 670 <span class="c"># Validate descriptor names for generating descriptor values...</span> 671 <span class="c">#</span> <a name="_ValidateDescriptorNames-"></a> 672 <span class="k">sub </span><span class="m">_ValidateDescriptorNames</span> <span class="s">{</span> 673 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 674 <span class="k">my</span><span class="s">(</span><span class="i">$DescriptorName</span><span class="s">)</span><span class="sc">;</span> 675 676 <span class="k">for</span> <span class="i">$DescriptorName</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">DescriptorNames</span>}}<span class="s">)</span> <span class="s">{</span> 677 <span class="k">if</span> <span class="s">(</span>!<span class="k">exists</span> <span class="i">$DescriptorsDataMap</span>{<span class="w">DescriptorToClassName</span>}{<span class="i">$DescriptorName</span>}<span class="s">)</span> <span class="s">{</span> 678 <span class="w">croak</span> <span class="q">"Error: ${ClassName}->_SetAndValidateDescriptorNames: Specified descriptor name, $DescriptorName, is not valid..."</span><span class="sc">;</span> 679 <span class="s">}</span> 680 <span class="s">}</span> 681 682 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> 683 <span class="s">}</span> 684 685 <span class="c">#</span> 686 <span class="c"># Load available molecular descriptors data...</span> 687 <span class="c">#</span> 688 <span class="c"># All available molecular descriptors classes are automatically detected in</span> 689 <span class="c"># MolecularDescriptors directory under <MayaChemTools>/lib directory and</span> 690 <span class="c"># information about available descriptor names is retrieved from each descriptor</span> 691 <span class="c"># class using function GetDescriptorNames. The following %DescriptorsDataMap</span> 692 <span class="c"># is setup containing all available molecular descriptors data:</span> 693 <span class="c">#</span> 694 <span class="c"># @{$DescriptorsDataMap{ClassNames}}</span> 695 <span class="c"># %{$DescriptorsDataMap{ClassNameToPath}}</span> 696 <span class="c"># %{$DescriptorsDataMap{ClassToDescriptorNames}}</span> 697 <span class="c"># %{$DescriptorsDataMap{DescriptorToClassName}}</span> 698 <span class="c">#</span> 699 <span class="c"># GenerateDescriptors method is invoked fo each specified descriptor class</span> 700 <span class="c"># object to calculate descriptor values for specified descriptors. After successful</span> 701 <span class="c"># calculation of descriptors, GetDescriptorValues or GetDescriptorValueByName</span> 702 <span class="c"># methods provided by descriptor objects are used to retrieve calculated</span> 703 <span class="c"># descriptor values.</span> 704 <span class="c">#</span> <a name="_LoadMolecularDescriptorsData-"></a> 705 <span class="k">sub </span><span class="m">_LoadMolecularDescriptorsData</span> <span class="s">{</span> 706 707 <span class="i">%DescriptorsDataMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 708 709 <span class="i">_RetrieveAndLoadDescriptorClasses</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 710 <span class="i">_SetupDescriptorsDataMap</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 711 <span class="s">}</span> 712 713 <span class="c">#</span> 714 <span class="c"># Retrieve available molecular descriptors classes from MolecularDescriptors directory under</span> 715 <span class="c"># <MayaChemTools>/lib directory...</span> 716 <span class="c">#</span> <a name="_RetrieveAndLoadDescriptorClasses-"></a> 717 <span class="k">sub </span><span class="m">_RetrieveAndLoadDescriptorClasses</span> <span class="s">{</span> 718 <span class="k">my</span><span class="s">(</span><span class="i">$DescriptorsDirName</span><span class="cm">,</span> <span class="i">$MayaChemToolsLibDir</span><span class="cm">,</span> <span class="i">$DescriptorsDirPath</span><span class="cm">,</span> <span class="i">$IncludeDirName</span><span class="cm">,</span> <span class="i">$DescriptorClassName</span><span class="cm">,</span> <span class="i">$DescriptorClassPath</span><span class="cm">,</span> <span class="i">$DescriptorsClassFileName</span><span class="cm">,</span> <span class="i">@FileNames</span><span class="cm">,</span> <span class="i">@DescriptorsClassFileNames</span><span class="s">)</span><span class="sc">;</span> 719 720 <span class="i">@</span>{<span class="i">$DescriptorsDataMap</span>{<span class="w">ClassNames</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 721 <span class="i">%</span>{<span class="i">$DescriptorsDataMap</span>{<span class="w">ClassNameToPath</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 722 723 <span class="i">$DescriptorsDirName</span> = <span class="q">"MolecularDescriptors"</span><span class="sc">;</span> 724 <span class="i">$MayaChemToolsLibDir</span> = <span class="i">FileUtil::GetMayaChemToolsLibDirName</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 725 726 <span class="i">$DescriptorsDirPath</span> = <span class="q">"$MayaChemToolsLibDir/$DescriptorsDirName"</span><span class="sc">;</span> 727 728 <span class="k">if</span> <span class="s">(</span>! <span class="k">-d</span> <span class="q">"$DescriptorsDirPath"</span><span class="s">)</span> <span class="s">{</span> 729 <span class="w">croak</span> <span class="q">"Error: ${ClassName}::_RetrieveAndLoadDescriptorClasses: MayaChemTools package molecular descriptors directory, $DescriptorsDirPath, is missing: Possible installation problems..."</span><span class="sc">;</span> 730 <span class="s">}</span> 731 732 <span class="i">@FileNames</span> = <span class="s">(</span><span class="q">"$DescriptorsDirPath/*"</span><span class="s">)</span><span class="sc">;</span> 733 <span class="i">$IncludeDirName</span> = <span class="n">0</span><span class="sc">;</span> 734 <span class="i">@DescriptorsClassFileNames</span> = <span class="i">FileUtil::ExpandFileNames</span><span class="s">(</span>\<span class="i">@FileNames</span><span class="cm">,</span> <span class="q">"pm"</span><span class="cm">,</span> <span class="i">$IncludeDirName</span><span class="s">)</span><span class="sc">;</span> 735 736 <span class="k">if</span> <span class="s">(</span>!<span class="i">@DescriptorsClassFileNames</span><span class="s">)</span> <span class="s">{</span> 737 <span class="w">croak</span> <span class="q">"Error: ${ClassName}::_RetrieveAndLoadDescriptorClasses: MayaChemTools package molecular descriptors directory, $DescriptorsDirPath, doesn't contain any molecular descriptor class: Possible installation problems..."</span><span class="sc">;</span> 738 <span class="s">}</span> 739 740 <span class="j">FILENAME:</span> <span class="k">for</span> <span class="i">$DescriptorsClassFileName</span> <span class="s">(</span><span class="k">sort</span> <span class="i">@DescriptorsClassFileNames</span><span class="s">)</span> <span class="s">{</span> 741 <span class="k">if</span> <span class="s">(</span><span class="i">$DescriptorsClassFileName</span> !~ <span class="q">/\.pm/</span><span class="s">)</span> <span class="s">{</span> 742 <span class="w">croak</span> <span class="q">"Error: ${ClassName}::_RetrieveAndLoadDescriptorClasses: MayaChemTools package molecular descriptors directory, $DescriptorsDirPath, contains invalid class file name $DescriptorsClassFileName: Possible installation problems..."</span><span class="sc">;</span> 743 <span class="s">}</span> 744 745 <span class="c"># Ignore base class and descriptors generator class...</span> 746 <span class="k">if</span> <span class="s">(</span><span class="i">$DescriptorsClassFileName</span> =~ <span class="q">/^(MolecularDescriptorsGenerator\.pm|MolecularDescriptors\.pm)$/</span><span class="s">)</span> <span class="s">{</span> 747 <span class="k">next</span> <span class="j">FILENAME</span><span class="sc">;</span> 748 <span class="s">}</span> 749 750 <span class="s">(</span><span class="i">$DescriptorClassName</span><span class="s">)</span> = <span class="k">split</span> <span class="q">/\./</span><span class="cm">,</span> <span class="i">$DescriptorsClassFileName</span><span class="sc">;</span> 751 <span class="i">$DescriptorClassPath</span> = <span class="q">"${DescriptorsDirName}::${DescriptorClassName}"</span><span class="sc">;</span> 752 753 <span class="c"># Load descriptors class...</span> 754 <span class="k">eval</span> <span class="q">"use $DescriptorClassPath"</span><span class="sc">;</span> 755 756 <span class="k">if</span> <span class="s">(</span><span class="i">$@</span><span class="s">)</span> <span class="s">{</span> 757 <span class="w">croak</span> <span class="q">"Error: ${ClassName}::_RetrieveAndLoadDescriptorClasses: use $DescriptorClassPath failed: $@ ..."</span><span class="sc">;</span> 758 <span class="s">}</span> 759 760 <span class="k">push</span> <span class="i">@</span>{<span class="i">$DescriptorsDataMap</span>{<span class="w">ClassNames</span>}}<span class="cm">,</span> <span class="i">$DescriptorClassName</span><span class="sc">;</span> 761 762 <span class="i">$DescriptorsDataMap</span>{<span class="w">ClassNameToClassPath</span>}{<span class="i">$DescriptorClassName</span>} = <span class="i">$DescriptorClassPath</span><span class="sc">;</span> 763 <span class="s">}</span> 764 <span class="s">}</span> 765 766 <span class="c">#</span> 767 <span class="c"># Setup descriptors data map using loaded descriptor classes...</span> 768 <span class="c">#</span> <a name="_SetupDescriptorsDataMap-"></a> 769 <span class="k">sub </span><span class="m">_SetupDescriptorsDataMap</span> <span class="s">{</span> 770 <span class="k">my</span><span class="s">(</span><span class="i">$DescriptorClassName</span><span class="cm">,</span> <span class="i">$DescriptorName</span><span class="cm">,</span> <span class="i">$DescriptorClassPath</span><span class="cm">,</span> <span class="i">@DescriptorNames</span><span class="s">)</span><span class="sc">;</span> 771 772 <span class="c"># Class to decriptor names map...</span> 773 <span class="i">%</span>{<span class="i">$DescriptorsDataMap</span>{<span class="w">ClassToDescriptorNames</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 774 775 <span class="c"># Descriptor to class name map...</span> 776 <span class="i">%</span>{<span class="i">$DescriptorsDataMap</span>{<span class="w">DescriptorToClassName</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 777 778 <span class="k">for</span> <span class="i">$DescriptorClassName</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$DescriptorsDataMap</span>{<span class="w">ClassNames</span>}}<span class="s">)</span> <span class="s">{</span> 779 <span class="i">$DescriptorClassPath</span> = <span class="i">$DescriptorsDataMap</span>{<span class="w">ClassNameToClassPath</span>}{<span class="i">$DescriptorClassName</span>}<span class="sc">;</span> 780 781 <span class="i">@DescriptorNames</span> = <span class="i">$DescriptorClassPath</span><span class="i">->GetDescriptorNames</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 782 783 <span class="k">if</span> <span class="s">(</span>!<span class="i">@DescriptorNames</span><span class="s">)</span> <span class="s">{</span> 784 <span class="w">croak</span> <span class="q">"Error: ${ClassName}::_SetupDescriptorsDataMap: Molecular descriptor class $DescriptorClassName doesn't provide any descriptor names..."</span><span class="sc">;</span> 785 <span class="s">}</span> 786 787 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$DescriptorsDataMap</span>{<span class="w">ClassToDescriptorNames</span>}{<span class="i">$DescriptorClassName</span>} <span class="s">)</span> <span class="s">{</span> 788 <span class="w">croak</span> <span class="q">"Error: ${ClassName}::_SetupDescriptorsDataMap: Molecular descriptor class $DescriptorClassName has already been processed..."</span><span class="sc">;</span> 789 <span class="s">}</span> 790 791 <span class="i">@</span>{<span class="i">$DescriptorsDataMap</span>{<span class="w">ClassToDescriptorNames</span>}{<span class="i">$DescriptorClassName</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 792 <span class="i">@</span>{<span class="i">$DescriptorsDataMap</span>{<span class="w">ClassToDescriptorNames</span>}{<span class="i">$DescriptorClassName</span>}} = <span class="i">@DescriptorNames</span><span class="sc">;</span> 793 794 <span class="k">for</span> <span class="i">$DescriptorName</span> <span class="s">(</span><span class="i">@DescriptorNames</span><span class="s">)</span> <span class="s">{</span> 795 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$DescriptorsDataMap</span>{<span class="w">DescriptorToClassName</span>}{<span class="i">$DescriptorName</span>}<span class="s">)</span> <span class="s">{</span> 796 <span class="w">croak</span> <span class="q">"Error: ${ClassName}::_SetupDescriptorsDataMap: Molecular descriptor name, $DescriptorName, in class name, $DescriptorClassName, has already been provided by class name $DescriptorsDataMap{DescriptorToClassName}{$DescriptorName}..."</span><span class="sc">;</span> 797 <span class="s">}</span> 798 799 <span class="i">$DescriptorsDataMap</span>{<span class="w">DescriptorToClassName</span>}{<span class="i">$DescriptorName</span>} = <span class="i">$DescriptorClassName</span><span class="sc">;</span> 800 <span class="s">}</span> 801 <span class="s">}</span> 802 <span class="s">}</span> 803 <a name="EOF-"></a></pre> <p> </p> <br /> <center> <img src="../../../images/h2o2.png"> </center> </body> </html>