annotate mayachemtools/docs/modules/html/code/MolecularDescriptorsGenerator.html @ 9:ab29fa5c8c1f draft default tip

Uploaded
author deepakjadmin
date Thu, 15 Dec 2016 14:18:03 -0500
parents 73ae111cf86f
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
0
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
1 <html>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
2 <head>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
3 <title>MayaChemTools:Code:MolecularDescriptors::MolecularDescriptorsGenerator.pm</title>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
4 <meta http-equiv="content-type" content="text/html;charset=utf-8">
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
5 <link rel="stylesheet" type="text/css" href="../../../css/MayaChemToolsCode.css">
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
6 </head>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
7 <body leftmargin="20" rightmargin="20" topmargin="10" bottommargin="10">
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
8 <br/>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
9 <center>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
10 <a href="http://www.mayachemtools.org" title="MayaChemTools Home"><img src="../../../images/MayaChemToolsLogo.gif" border="0" alt="MayaChemTools"></a>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
11 </center>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
12 <br/>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
13 <pre>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
14 <a name="package-MolecularDescriptors::MolecularDescriptorsGenerator-"></a> 1 <span class="k">package </span><span class="i">MolecularDescriptors::MolecularDescriptorsGenerator</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
15 2 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
16 3 <span class="c"># $RCSfile: MolecularDescriptorsGenerator.pm,v $</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
17 4 <span class="c"># $Date: 2015/02/28 20:49:20 $</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
18 5 <span class="c"># $Revision: 1.13 $</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
19 6 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
20 7 <span class="c"># Author: Manish Sud &lt;msud@san.rr.com&gt;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
21 8 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
22 9 <span class="c"># Copyright (C) 2015 Manish Sud. All rights reserved.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
23 10 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
24 11 <span class="c"># This file is part of MayaChemTools.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
25 12 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
26 13 <span class="c"># MayaChemTools is free software; you can redistribute it and/or modify it under</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
27 14 <span class="c"># the terms of the GNU Lesser General Public License as published by the Free</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
28 15 <span class="c"># Software Foundation; either version 3 of the License, or (at your option) any</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
29 16 <span class="c"># later version.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
30 17 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
31 18 <span class="c"># MayaChemTools is distributed in the hope that it will be useful, but without</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
32 19 <span class="c"># any warranty; without even the implied warranty of merchantability of fitness</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
33 20 <span class="c"># for a particular purpose. See the GNU Lesser General Public License for more</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
34 21 <span class="c"># details.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
35 22 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
36 23 <span class="c"># You should have received a copy of the GNU Lesser General Public License</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
37 24 <span class="c"># along with MayaChemTools; if not, see &lt;http://www.gnu.org/licenses/&gt; or</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
38 25 <span class="c"># write to the Free Software Foundation Inc., 59 Temple Place, Suite 330,</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
39 26 <span class="c"># Boston, MA, 02111-1307, USA.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
40 27 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
41 28
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
42 29 <span class="k">use</span> <span class="w">strict</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
43 30 <span class="k">use</span> <span class="w">Carp</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
44 31 <span class="k">use</span> <span class="w">Exporter</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
46 33 <span class="k">use</span> <span class="w">ObjectProperty</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
47 34 <span class="k">use</span> <span class="w">TextUtil</span> <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
48 35 <span class="k">use</span> <span class="w">FileUtil</span> <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
49 36 <span class="k">use</span> <span class="w">Molecule</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
50 37 <span class="k">use</span> <span class="w">MolecularDescriptors::MolecularDescriptors</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
51 38
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
52 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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
53 40
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
54 41 <span class="i">@ISA</span> = <span class="q">qw(ObjectProperty Exporter)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
55 42 <span class="i">@EXPORT</span> = <span class="q">qw()</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
56 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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
57 44
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
58 45 <span class="i">%EXPORT_TAGS</span> = <span class="s">(</span><span class="w">all</span> <span class="cm">=&gt;</span> <span class="s">[</span><span class="i">@EXPORT</span><span class="cm">,</span> <span class="i">@EXPORT_OK</span><span class="s">]</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
59 46
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
60 47 <span class="c"># Setup class variables...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
61 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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
62 49 <span class="i">_InitializeClass</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
63 50
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
64 51 <span class="c"># Overload Perl functions...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
65 52 <span class="k">use</span> <span class="w">overload</span> <span class="q">&#39;&quot;&quot;&#39;</span> <span class="cm">=&gt;</span> <span class="q">&#39;StringifyMolecularDescriptorsGenerator&#39;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
66 53
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
67 54 <span class="c"># Class constructor...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
68 <a name="new-"></a> 55 <span class="k">sub </span><span class="m">new</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
69 56 <span class="k">my</span><span class="s">(</span><span class="i">$Class</span><span class="cm">,</span> <span class="i">%NamesAndValues</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
70 57
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
71 58 <span class="c"># Initialize object...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
72 59 <span class="k">my</span> <span class="i">$This</span> = <span class="s">{</span><span class="s">}</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
73 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">$Class</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
74 61 <span class="i">$This</span><span class="i">-&gt;_InitializeMolecularDescriptorsGenerator</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
75 62
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
76 63 <span class="i">$This</span><span class="i">-&gt;_InitializeMolecularDescriptorsGeneratorProperties</span><span class="s">(</span><span class="i">%NamesAndValues</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
77 64
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
78 65 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
79 66 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
80 67
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
81 68 <span class="c"># Initialize class ...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
82 <a name="_InitializeClass-"></a> 69 <span class="k">sub </span><span class="m">_InitializeClass</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
83 70 <span class="c">#Class name...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
84 71 <span class="i">$ClassName</span> = <span class="w">__PACKAGE__</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
85 72
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
86 73 <span class="c"># Load available molecular descriptor classes...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
87 74 <span class="i">_LoadMolecularDescriptorsData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
88 75
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
89 76 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
90 77
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
91 78 <span class="c"># Initialize object data...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
92 79 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
93 <a name="_InitializeMolecularDescriptorsGenerator-"></a> 80 <span class="k">sub </span><span class="m">_InitializeMolecularDescriptorsGenerator</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
94 81 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
95 82
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
96 83 <span class="c"># Type of desciptors to generate...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
97 84 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
98 85 <span class="c"># The current release of MayaChemTools supports generation of four sets of</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
99 86 <span class="c"># descriptors: All available descriptors, rule of 5 or 3 descriptors or a specified</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
100 87 <span class="c"># set of descriptors.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
101 88 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
102 89 <span class="c"># Possible values: All, RuleOf5, RuleOf3 or Specify</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
103 90 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
104 91 <span class="c"># RuleOf5 [ Ref 91 ] descriptor names: MolecularWeight, HydrogenBondDonors, HydrogenBondAcceptors,</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
105 92 <span class="c"># SLogP. RuleOf5 states: MolecularWeight &lt;= 500, HydrogenBondDonors &lt;= 5, HydrogenBondAcceptors &lt;= 10,</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
106 93 <span class="c"># and logP &lt;= 5.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
107 94 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
108 95 <span class="c"># RuleOf3 [ Ref 92 ] descriptor names: MolecularWeight, RotatableBonds, HydrogenBondDonors,</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
109 96 <span class="c"># HydrogenBondAcceptors, SLogP, TPSA. RuleOf3 states: MolecularWeight &lt;= 300, RotatableBonds &lt;= 3,</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
110 97 <span class="c"># HydrogenBondDonors &lt;= 3, HydrogenBondAcceptors &lt;= 3, logP &lt;= 3, and TPSA &lt;= 60.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
111 98 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
112 99 <span class="c"># For Specify value of Mode, a set of descritor names must be specified using</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
113 100 <span class="c"># DescriptorNames parameter.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
114 101 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
115 102 <span class="c"># Default: All</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
116 103 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
117 104 <span class="i">$This</span>-&gt;{<span class="w">Mode</span>} = <span class="q">&#39;&#39;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
118 105
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
119 106 <span class="c"># Descriptor names used to generate descriptor values during a specified descriptor</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
120 107 <span class="c"># generation mode...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
121 108 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
122 109 <span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorNames</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
123 110
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
124 111 <span class="c"># Descriptor calculation control parameters for specified descriptor class names...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
125 112 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
126 113 <span class="c"># These parameters are passed on to appropriate descriptor classes during</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
127 114 <span class="c"># instantiations of descriptor class objects.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
128 115 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
129 116 <span class="i">%</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorClassParameters</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
130 117
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
131 118 <span class="i">$This</span>-&gt;{<span class="w">DescriptorClassesInstantiated</span>} = <span class="n">0</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
132 119
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
133 120 <span class="c"># Descriptor class names and objects corresponding to specified descriptor names...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
134 121 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
135 122 <span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorClassNames</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
136 123 <span class="i">%</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorClassObjects</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
137 124
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
138 125 <span class="c"># Descriptor values generated for specified descriptor names...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
139 126 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
140 127 <span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorValues</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
141 128
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
142 129 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
143 130 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
144 131
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
145 132 <span class="c"># Initialize object properties...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
146 133 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
147 <a name="_InitializeMolecularDescriptorsGeneratorProperties-"></a> 134 <span class="k">sub </span><span class="m">_InitializeMolecularDescriptorsGeneratorProperties</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
148 135 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">%NamesAndValues</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
149 136
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
150 137 <span class="k">my</span><span class="s">(</span><span class="i">$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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
151 138 <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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
152 139 <span class="i">$MethodName</span> = <span class="q">&quot;Set${Name}&quot;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
153 140 <span class="i">$This</span><span class="i">-&gt;$MethodName</span><span class="s">(</span><span class="i">$Value</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
154 141 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
155 142
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
156 143 <span class="c"># Set default value for Mode...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
157 144 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span>-&gt;{<span class="w">Mode</span>}<span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
158 145 <span class="i">$This</span>-&gt;{<span class="w">Mode</span>} = <span class="q">&#39;All&#39;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
159 146 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
160 147
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
161 148 <span class="i">$This</span><span class="i">-&gt;_CheckAndInitializeDescriptorNames</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
162 149
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
163 150 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
164 151 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
165 152
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
166 153 <span class="c"># Set descriptors generation mode......</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
167 154 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
168 <a name="SetMode-"></a> 155 <span class="k">sub </span><span class="m">SetMode</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
169 156 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$Value</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
170 157
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
171 158 <span class="c"># All - all available descriptors</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
172 159 <span class="c"># Specify - Specified set of descriptors</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
173 160
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
174 161 <span class="k">if</span> <span class="s">(</span><span class="i">$Value</span> !~ <span class="q">/^(All|RuleOf5|RuleOf3|Specify)$/i</span><span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
175 162 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}-&gt;SetMode: Mode value, $Value, is not valid; Supported values: All, RuleOf5, RuleOf3 or Specify...&quot;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
176 163 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
177 164
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
178 165 <span class="i">$This</span>-&gt;{<span class="w">Mode</span>} = <span class="i">$Value</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
179 166
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
180 167 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
181 168 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
182 169
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
183 170 <span class="c"># Set descriptor names to use for generating descriptor values using an array</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
184 171 <span class="c"># or reference to an array...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
185 172 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
186 <a name="SetDescriptorNames-"></a> 173 <span class="k">sub </span><span class="m">SetDescriptorNames</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
187 174 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">@Values</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
188 175
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
189 176 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">Mode</span>} =~ <span class="q">/^All$/i</span><span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
190 177 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}-&gt;SetDescriptorNames: Descriptor names cann&#39;t be specified during \&quot;All\&quot; value of descsriptors generation \&quot;Mode\&quot;...&quot;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
191 178 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
192 179
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
193 180 <span class="k">if</span> <span class="s">(</span>!<span class="i">@Values</span><span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
194 181 <span class="k">return</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
195 182 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
196 183
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
197 184 <span class="k">my</span><span class="s">(</span><span class="i">$FirstValue</span><span class="cm">,</span> <span class="i">$TypeOfFirstValue</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
198 185
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
199 186 <span class="i">$FirstValue</span> = <span class="i">$Values</span>[<span class="n">0</span>]<span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
200 187 <span class="i">$TypeOfFirstValue</span> = <span class="k">ref</span> <span class="i">$FirstValue</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
201 188
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
202 189 <span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorNames</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
203 190
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
204 191 <span class="k">if</span> <span class="s">(</span><span class="i">$TypeOfFirstValue</span> =~ <span class="q">/^ARRAY/</span><span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
205 192 <span class="c"># Initialize using array refernce...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
206 193 <span class="k">push</span> <span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorNames</span>}}<span class="cm">,</span> <span class="i">@</span>{<span class="i">$FirstValue</span>}<span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
207 194 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
208 195 <span class="k">else</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
209 196 <span class="c"># It&#39;s a list of values...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
210 197 <span class="k">push</span> <span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorNames</span>}}<span class="cm">,</span> <span class="i">@Values</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
211 198 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
212 199
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
213 200 <span class="c"># Make sure specified descriptor names are valid...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
214 201 <span class="i">$This</span><span class="i">-&gt;_ValidateDescriptorNames</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
215 202
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
216 203 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
217 204 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
218 205
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
219 206 <span class="c"># Get descriptor names as an array...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
220 207 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
221 <a name="GetDescriptorNames-"></a> 208 <span class="k">sub </span><span class="m">GetDescriptorNames</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
222 209 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
223 210
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
224 211 <span class="k">return</span> <span class="k">wantarray</span> ? <span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorNames</span>}} <span class="co">:</span> <span class="k">scalar</span> <span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorNames</span>}}<span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
225 212 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
226 213
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
227 214 <span class="c"># Get all descriptor values as an array...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
228 215 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
229 <a name="GetDescriptorValues-"></a> 216 <span class="k">sub </span><span class="m">GetDescriptorValues</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
230 217 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
231 218
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
232 219 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">DescriptorsGenerated</span>}<span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
233 220 <span class="k">return</span> <span class="k">wantarray</span> ? <span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorValues</span>}} <span class="co">:</span> <span class="k">scalar</span> <span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorValues</span>}}<span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
234 221 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
235 222 <span class="k">else</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
236 223 <span class="k">my</span><span class="s">(</span><span class="i">@DescriptorValues</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
237 224
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
238 225 <span class="i">@DescriptorValues</span> = <span class="s">(</span><span class="q">&#39;None&#39;</span><span class="s">)</span> x <span class="k">scalar</span> <span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorNames</span>}}<span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
239 226
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
240 227 <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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
241 228 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
242 229 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
243 230
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
244 231 <span class="c"># Get descriptor value for a specified descriptor name...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
245 232 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
246 <a name="GetDescriptorValueByName-"></a> 233 <span class="k">sub </span><span class="m">GetDescriptorValueByName</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
247 234 <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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
248 235 <span class="k">my</span><span class="s">(</span><span class="i">%NamesAndValues</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
249 236
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
250 237 <span class="i">%NamesAndValues</span> = <span class="i">$This</span><span class="i">-&gt;GetDescriptorNamesAndValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
251 238
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
252 239 <span class="k">return</span> <span class="k">exists</span> <span class="i">$NamesAndValues</span>{<span class="i">$Name</span>} ? <span class="i">$NamesAndValues</span>{<span class="i">$Name</span>} <span class="co">:</span> <span class="q">&#39;None&#39;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
253 240
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
254 241 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
255 242
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
256 243 <span class="c"># Get calculated molecular descriptor names sand values as a hash with names</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
257 244 <span class="c"># and values as key/value pairs...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
258 245 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
259 <a name="GetDescriptorNamesAndValues-"></a> 246 <span class="k">sub </span><span class="m">GetDescriptorNamesAndValues</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
260 247 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
261 248 <span class="k">my</span><span class="s">(</span><span class="i">%NamesAndValues</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
262 249
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
263 250 <span class="i">%NamesAndValues</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
264 251 <span class="i">@NamesAndValues</span>{ <span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorNames</span>}} } = <span class="i">$This</span><span class="i">-&gt;GetDescriptorValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
265 252
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
266 253 <span class="k">return</span> <span class="i">%NamesAndValues</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
267 254 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
268 255
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
269 256 <span class="c"># Set up descriptor calculation control parameters for a specified descriptor class name...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
270 257 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
271 258 <span class="c"># The specified parameter names and values are simply passed on to specified descriptor</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
272 259 <span class="c"># class during instantiation of descriptor class object without any performing any validation</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
273 260 <span class="c"># of parameter names and associated values. It&#39;s up to the appropriate descriptor class methods</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
274 261 <span class="c"># to validate these parameters and values.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
275 262 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
276 263 <span class="c"># In addition to specified parameter names and values, the parameter hash must also contain</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
277 264 <span class="c"># descriptor class name as key and value pair with DescriptorClassName as key with class</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
278 265 <span class="c"># name as value.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
279 266 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
280 <a name="SetDescriptorClassParameters-"></a> 267 <span class="k">sub </span><span class="m">SetDescriptorClassParameters</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
281 268 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">%NamesAndValues</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
282 269 <span class="k">my</span><span class="s">(</span><span class="i">$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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
283 270
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
284 271 <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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
285 272 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}-&gt;_SetDescriptorNameParameters: Can&#39;t set descriptor class name paramaters: DescriptorClassName is not specified...&quot;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
286 273 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
287 274
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
288 275 <span class="i">$DescriptorClassName</span> = <span class="i">$NamesAndValues</span>{<span class="w">DescriptorClassName</span>}<span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
289 276 <span class="k">if</span> <span class="s">(</span>!<span class="i">IsDescriptorClassNameAvailable</span><span class="s">(</span><span class="i">$DescriptorClassName</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
290 277 <span class="w">carp</span> <span class="q">&quot;Warning: ${ClassName}-&gt;_SetDescriptorClassParameters: Can&#39;t set descriptor class name paramaters: Specified descriptor class name, $DescriptorClassName, is not available...&quot;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
291 278 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
292 279 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
293 280
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
294 281 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$This</span>-&gt;{<span class="w">DescriptorClassParameters</span>}{<span class="i">$DescriptorClassName</span>}<span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
295 282 <span class="w">carp</span> <span class="q">&quot;Warning: ${ClassName}-&gt;SetDescriptorClassParameters: Class name parameters for $DescriptorClassName have already been specified: Replacing previous values...&quot;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
296 283 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
297 284
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
298 285 <span class="i">%</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorClassParameters</span>}{<span class="i">$DescriptorClassName</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
299 286 <span class="j">NAME:</span> <span class="k">while</span> <span class="s">(</span><span class="s">(</span><span class="i">$Name</span><span class="cm">,</span> <span class="i">$Value</span><span class="s">)</span> = <span class="k">each</span> <span class="i">%NamesAndValues</span><span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
300 287 <span class="k">if</span> <span class="s">(</span><span class="i">$Name</span> =~ <span class="q">/^DescriptorClassName$/</span><span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
301 288 <span class="k">next</span> <span class="j">NAME</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
302 289 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
303 290 <span class="i">$This</span>-&gt;{<span class="w">DescriptorClassParameters</span>}{<span class="i">$DescriptorClassName</span>}{<span class="i">$Name</span>} = <span class="i">$Value</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
304 291 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
305 292
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
306 293 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
307 294 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
308 295
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
309 296 <span class="c"># Get descriptor name parameters as a reference to hash of hashes with hash</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
310 297 <span class="c"># keys corresponding to class name and class parameter name with hash value</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
311 298 <span class="c"># as class parameter value...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
312 299 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
313 <a name="GetDescriptorClassParameters-"></a> 300 <span class="k">sub </span><span class="m">GetDescriptorClassParameters</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
314 301 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
315 302
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
316 303 <span class="k">return</span> \<span class="i">%</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorClassParameters</span>}}<span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
317 304 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
318 305
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
319 306 <span class="c"># Get available descriptor class names as an array.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
320 307 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
321 308 <span class="c"># This functionality can be either invoked as a class function or an</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
322 309 <span class="c"># object method.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
323 310 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
324 <a name="GetAvailableDescriptorClassNames-"></a> 311 <span class="k">sub </span><span class="m">GetAvailableDescriptorClassNames</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
325 312
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
326 313 <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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
327 314 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
328 315
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
329 316 <span class="c"># Get available descriptors class and descriptors names as a hash containing key/value</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
330 317 <span class="c"># pairs corresponding to class name and an array of descriptor names available for the</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
331 318 <span class="c"># class.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
332 319 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
333 320 <span class="c"># This functionality can be either invoked as a class function or an</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
334 321 <span class="c"># object method.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
335 322 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
336 <a name="GetAvailableClassAndDescriptorNames-"></a> 323 <span class="k">sub </span><span class="m">GetAvailableClassAndDescriptorNames</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
337 324 <span class="k">my</span><span class="s">(</span><span class="i">$DescriptorClassName</span><span class="cm">,</span> <span class="i">@DescriptorNames</span><span class="cm">,</span> <span class="i">%ClassAndDescriptorNames</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
338 325
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
339 326 <span class="i">%ClassAndDescriptorNames</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
340 327 <span class="k">for</span> <span class="i">$DescriptorClassName</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$DescriptorsDataMap</span>{<span class="w">ClassNames</span>}}<span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
341 328 <span class="i">@</span>{<span class="i">$ClassAndDescriptorNames</span>{<span class="i">$DescriptorClassName</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
342 329 <span class="k">push</span> <span class="i">@</span>{<span class="i">$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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
343 330 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
344 331
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
345 332 <span class="k">return</span> <span class="i">%ClassAndDescriptorNames</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
346 333 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
347 334
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
348 335 <span class="c"># Get available descriptor names as an array.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
349 336 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
350 337 <span class="c"># This functionality can be either invoked as a class function or an</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
351 338 <span class="c"># object method.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
352 339 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
353 <a name="GetAvailableDescriptorNames-"></a> 340 <span class="k">sub </span><span class="m">GetAvailableDescriptorNames</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
354 341 <span class="k">my</span><span class="s">(</span><span class="i">@DescriptorNames</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
355 342
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
356 343 <span class="i">@DescriptorNames</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
357 344 <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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
358 345
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
359 346 <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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
360 347 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
361 348
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
362 349 <span class="c"># Is it a valid descriptors class name?</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
363 350 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
364 351 <span class="c"># This functionality can be either invoked as a class function or an</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
365 352 <span class="c"># object method.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
366 353 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
367 <a name="IsDescriptorClassNameAvailable-"></a> 354 <span class="k">sub </span><span class="m">IsDescriptorClassNameAvailable</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
368 355 <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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
369 356 <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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
370 357
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
371 358 <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> &amp;&amp; <span class="s">(</span><span class="i">_IsMolecularDescriptorsGenerator</span><span class="s">(</span><span class="i">$FirstParameter</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
372 359 <span class="s">(</span><span class="i">$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">$SecondParameter</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
373 360 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
374 361 <span class="k">else</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
375 362 <span class="s">(</span><span class="i">$DescriptorClassName</span><span class="s">)</span> = <span class="s">(</span><span class="i">$FirstParameter</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
376 363 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
377 364
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
378 365 <span class="k">return</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$DescriptorsDataMap</span>{<span class="w">ClassToDescriptorNames</span>}{<span class="i">$DescriptorClassName</span>}<span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
379 366 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
380 367
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
381 368 <span class="c"># Is it a valid descriptor name?</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
382 369 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
383 370 <span class="c"># This functionality can be either invoked as a class function or an</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
384 371 <span class="c"># object method.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
385 372 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
386 <a name="IsDescriptorNameAvailable-"></a> 373 <span class="k">sub </span><span class="m">IsDescriptorNameAvailable</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
387 374 <span class="k">my</span><span class="s">(</span><span class="i">$FirstParameter</span><span class="cm">,</span> <span class="i">$SecondParameter</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
388 375 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$DescriptorName</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
389 376
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
390 377 <span class="k">if</span> <span class="s">(</span><span class="s">(</span><span class="i">@_</span> == <span class="n">2</span><span class="s">)</span> &amp;&amp; <span class="s">(</span><span class="i">_IsMolecularDescriptorsGenerator</span><span class="s">(</span><span class="i">$FirstParameter</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
391 378 <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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
392 379 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
393 380 <span class="k">else</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
394 381 <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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
395 382 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
396 383
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
397 384 <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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
398 385 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
399 386
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
400 387 <span class="c"># Get available descriptors names for a descriptor class as an array.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
401 388 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
402 389 <span class="c"># This functionality can be either invoked as a class function or an</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
403 390 <span class="c"># object method.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
404 391 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
405 <a name="GetAvailableDescriptorNamesForDescriptorClass-"></a> 392 <span class="k">sub </span><span class="m">GetAvailableDescriptorNamesForDescriptorClass</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
406 393 <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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
407 394 <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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
408 395
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
409 396 <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> &amp;&amp; <span class="s">(</span><span class="i">_IsMolecularDescriptorsGenerator</span><span class="s">(</span><span class="i">$FirstParameter</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
410 397 <span class="s">(</span><span class="i">$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">$SecondParameter</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
411 398 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
412 399 <span class="k">else</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
413 400 <span class="s">(</span><span class="i">$DescriptorClassName</span><span class="s">)</span> = <span class="s">(</span><span class="i">$FirstParameter</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
414 401 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
415 402
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
416 403 <span class="i">@DescriptorNames</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
417 404 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$DescriptorsDataMap</span>{<span class="w">ClassToDescriptorNames</span>}{<span class="i">$DescriptorClassName</span>}<span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
418 405 <span class="k">push</span> <span class="i">@DescriptorNames</span><span class="cm">,</span> <span class="i">@</span>{<span class="i">$DescriptorsDataMap</span>{<span class="w">ClassToDescriptorNames</span>}{<span class="i">$DescriptorClassName</span>}}<span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
419 406 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
420 407
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
421 408 <span class="k">return</span> <span class="k">wantarray</span> ? <span class="i">@DescriptorNames</span> <span class="co">:</span> <span class="k">scalar</span> <span class="i">@DescriptorNames</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
422 409 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
423 410
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
424 411 <span class="c"># Get available descriptors class name for a descriptor name.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
425 412 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
426 413 <span class="c"># This functionality can be either invoked as a class function or an</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
427 414 <span class="c"># object method.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
428 415 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
429 <a name="GetAvailableClassNameForDescriptorName-"></a> 416 <span class="k">sub </span><span class="m">GetAvailableClassNameForDescriptorName</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
430 417 <span class="k">my</span><span class="s">(</span><span class="i">$FirstParameter</span><span class="cm">,</span> <span class="i">$SecondParameter</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
431 418 <span class="k">my</span><span class="s">(</span><span class="i">$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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
432 419
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
433 420 <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> &amp;&amp; <span class="s">(</span><span class="i">_IsMolecularDescriptorsGenerator</span><span class="s">(</span><span class="i">$FirstParameter</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
434 421 <span class="s">(</span><span class="i">$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">$SecondParameter</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
435 422 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
436 423 <span class="k">else</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
437 424 <span class="s">(</span><span class="i">$DescriptorName</span><span class="s">)</span> = <span class="s">(</span><span class="i">$FirstParameter</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
438 425 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
439 426
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
440 427 <span class="i">$DescriptorClassName</span> = <span class="q">&#39;&#39;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
441 428 <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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
442 429 <span class="i">$DescriptorClassName</span> = <span class="i">$DescriptorsDataMap</span>{<span class="w">DescriptorToClassName</span>}{<span class="i">$DescriptorName</span>}<span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
443 430 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
444 431
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
445 432 <span class="k">return</span> <span class="i">$DescriptorClassName</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
446 433 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
447 434
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
448 435 <span class="c"># Get RuleOf5 descriptor names as an array.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
449 436 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
450 437 <span class="c"># This functionality can be either invoked as a class function or an</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
451 438 <span class="c"># object method.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
452 439 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
453 <a name="GetRuleOf5DescriptorNames-"></a> 440 <span class="k">sub </span><span class="m">GetRuleOf5DescriptorNames</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
454 441 <span class="k">my</span><span class="s">(</span><span class="i">@DescriptorNames</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
455 442
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
456 443 <span class="i">@DescriptorNames</span> = <span class="q">qw(MolecularWeight HydrogenBondDonors HydrogenBondAcceptors SLogP)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
457 444
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
458 445 <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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
459 446 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
460 447
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
461 448 <span class="c"># Get RuleOf3 descriptor names as an array.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
462 449 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
463 450 <span class="c"># This functionality can be either invoked as a class function or an</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
464 451 <span class="c"># object method.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
465 452 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
466 <a name="GetRuleOf3DescriptorNames-"></a> 453 <span class="k">sub </span><span class="m">GetRuleOf3DescriptorNames</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
467 454 <span class="k">my</span><span class="s">(</span><span class="i">@DescriptorNames</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
468 455
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
469 456 <span class="i">@DescriptorNames</span> = <span class="q">qw(MolecularWeight RotatableBonds HydrogenBondDonors HydrogenBondAcceptors SLogP TPSA)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
470 457
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
471 458 <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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
472 459 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
473 460
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
474 461
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
475 462 <span class="c"># Set molecule object...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
476 463 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
477 <a name="SetMolecule-"></a> 464 <span class="k">sub </span><span class="m">SetMolecule</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
478 465 <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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
479 466
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
480 467 <span class="i">$This</span>-&gt;{<span class="w">Molecule</span>} = <span class="i">$Molecule</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
481 468
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
482 469 <span class="c"># Weaken the reference to disable increment of reference count...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
483 470 <span class="i">Scalar::Util::weaken</span><span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">Molecule</span>}<span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
484 471
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
485 472 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
486 473 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
487 474
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
488 475 <span class="c"># Generate specified molecular descriptors...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
489 476 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
490 477 <span class="c"># After instantiating descriptor class objects at first invocation and initialializing</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
491 478 <span class="c"># descriptor values during subsequent invocations, GenerateDescriptors method</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
492 479 <span class="c"># provided by each descriptor class is used to calculate descriptor values for</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
493 480 <span class="c"># specified descriptors.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
494 481 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
495 <a name="GenerateDescriptors-"></a> 482 <span class="k">sub </span><span class="m">GenerateDescriptors</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
496 483 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
497 484 <span class="k">my</span><span class="s">(</span><span class="i">$DescriptorClassName</span><span class="cm">,</span> <span class="i">$DescriptorClassObject</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
498 485
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
499 486 <span class="c"># Initialize descriptor values...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
500 487 <span class="i">$This</span><span class="i">-&gt;_InitializeDescriptorValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
501 488
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
502 489 <span class="c"># Instantiate decriptor classed corresponding to specified descriptors...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
503 490 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span>-&gt;{<span class="w">DescriptorClassesInstantiated</span>}<span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
504 491 <span class="i">$This</span><span class="i">-&gt;_InstantiateDescriptorClasses</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
505 492 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
506 493
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
507 494 <span class="c"># Check availability of molecule...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
508 495 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span>-&gt;{<span class="w">Molecule</span>}<span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
509 496 <span class="w">carp</span> <span class="q">&quot;Warning: ${ClassName}-&gt;GenerateDescriptors: $This-&gt;{Type} molecular descriptors generation didn&#39;t succeed: Molecule data is not available: Molecule object hasn&#39;t been set...&quot;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
510 497 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
511 498 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
512 499
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
513 500 <span class="c"># Calculate descriptor values...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
514 501 <span class="k">for</span> <span class="i">$DescriptorClassName</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorClassNames</span>}}<span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
515 502 <span class="i">$DescriptorClassObject</span> = <span class="i">$This</span>-&gt;{<span class="w">DescriptorClassObjects</span>}{<span class="i">$DescriptorClassName</span>}<span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
516 503
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
517 504 <span class="i">$DescriptorClassObject</span><span class="i">-&gt;SetMolecule</span><span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">Molecule</span>}<span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
518 505 <span class="i">$DescriptorClassObject</span><span class="i">-&gt;GenerateDescriptors</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
519 506
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
520 507 <span class="k">if</span> <span class="s">(</span>!<span class="i">$DescriptorClassObject</span><span class="i">-&gt;IsDescriptorsGenerationSuccessful</span><span class="s">(</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
521 508 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
522 509 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
523 510 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
524 511
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
525 512 <span class="c"># Set final descriptor values...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
526 513 <span class="i">$This</span><span class="i">-&gt;_SetFinalDescriptorValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
527 514
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
528 515 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
529 516 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
530 517
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
531 518 <span class="c"># Initialize descriptor values...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
532 519 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
533 <a name="_InitializeDescriptorValues-"></a> 520 <span class="k">sub </span><span class="m">_InitializeDescriptorValues</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
534 521 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
535 522
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
536 523 <span class="i">$This</span>-&gt;{<span class="w">DescriptorsGenerated</span>} = <span class="n">0</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
537 524
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
538 525 <span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorValues</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
539 526
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
540 527 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
541 528 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
542 529
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
543 530 <span class="c"># Setup final descriptor values...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
544 531 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
545 <a name="_SetFinalDescriptorValues-"></a> 532 <span class="k">sub </span><span class="m">_SetFinalDescriptorValues</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
546 533 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
547 534 <span class="k">my</span><span class="s">(</span><span class="i">$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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
548 535
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
549 536 <span class="i">$This</span>-&gt;{<span class="w">DescriptorsGenerated</span>} = <span class="n">1</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
550 537
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
551 538 <span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorValues</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
552 539
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
553 540 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">Mode</span>} =~ <span class="q">/^All$/i</span><span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
554 541 <span class="c"># Set descriptor values for all available descriptors...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
555 542 <span class="k">for</span> <span class="i">$DescriptorClassName</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorClassNames</span>}}<span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
556 543 <span class="i">$DescriptorClassObject</span> = <span class="i">$This</span>-&gt;{<span class="w">DescriptorClassObjects</span>}{<span class="i">$DescriptorClassName</span>}<span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
557 544
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
558 545 <span class="k">push</span> <span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorValues</span>}}<span class="cm">,</span> <span class="i">$DescriptorClassObject</span><span class="i">-&gt;GetDescriptorValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
559 546 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
560 547 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
561 548 <span class="k">else</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
562 549 <span class="c"># Set descriptor values for a subset of available descriptors...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
563 550 <span class="k">for</span> <span class="i">$DescriptorName</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorNames</span>}}<span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
564 551 <span class="i">$DescriptorClassName</span> = <span class="i">$DescriptorsDataMap</span>{<span class="w">DescriptorToClassName</span>}{<span class="i">$DescriptorName</span>}<span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
565 552 <span class="i">$DescriptorClassObject</span> = <span class="i">$This</span>-&gt;{<span class="w">DescriptorClassObjects</span>}{<span class="i">$DescriptorClassName</span>}<span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
566 553
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
567 554 <span class="k">push</span> <span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorValues</span>}}<span class="cm">,</span> <span class="i">$DescriptorClassObject</span><span class="i">-&gt;GetDescriptorValueByName</span><span class="s">(</span><span class="i">$DescriptorName</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
568 555 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
569 556 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
570 557
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
571 558 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
572 559 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
573 560
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
574 561 <span class="c"># Is descriptors generation successful?</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
575 562 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
576 563 <span class="c"># Notes:</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
577 564 <span class="c"># . After successful generation of descriptor values by each descriptor class</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
578 565 <span class="c"># corresponding to specified descriptor names, DescriptorsCalculated to 1;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
579 566 <span class="c"># otherwise, it&#39;s set to 0.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
580 567 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
581 <a name="IsDescriptorsGenerationSuccessful-"></a> 568 <span class="k">sub </span><span class="m">IsDescriptorsGenerationSuccessful</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
582 569 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
583 570
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
584 571 <span class="k">return</span> <span class="i">$This</span>-&gt;{<span class="w">DescriptorsGenerated</span>} ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
585 572 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
586 573
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
587 574 <span class="c"># Check and set default descriptor names for generating descriptor values...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
588 575 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
589 <a name="_CheckAndInitializeDescriptorNames-"></a> 576 <span class="k">sub </span><span class="m">_CheckAndInitializeDescriptorNames</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
590 577 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
591 578
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
592 579 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">Mode</span>} =~ <span class="q">/^(All|RuleOf5|RuleOf3)$/i</span><span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
593 580 <span class="k">if</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorNames</span>}}<span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
594 581 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}-&gt;_CheckAndInitializeDescriptorNames: Descriptor names can&#39;t be specified during \&quot;All, RuleOf5 or RuleOf3\&quot; values of descsriptors generation \&quot;Mode\&quot;...&quot;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
595 582 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
596 583 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
597 584
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
598 585 <span class="k">if</span> <span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">Mode</span>} =~ <span class="q">/^All$/i</span><span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
599 586 <span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorNames</span>}} = <span class="i">GetAvailableDescriptorNames</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
600 587 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
601 588 <span class="k">elsif</span> <span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">Mode</span>} =~ <span class="q">/^RuleOf5$/i</span><span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
602 589 <span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorNames</span>}} = <span class="i">GetRuleOf5DescriptorNames</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
603 590 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
604 591 <span class="k">elsif</span> <span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">Mode</span>} =~ <span class="q">/^RuleOf3$/i</span><span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
605 592 <span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorNames</span>}} = <span class="i">GetRuleOf3DescriptorNames</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
606 593 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
607 594 <span class="k">elsif</span> <span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">Mode</span>} =~ <span class="q">/^Specify$/i</span><span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
608 595 <span class="k">if</span> <span class="s">(</span>!<span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorNames</span>}}<span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
609 596 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}-&gt;_CheckAndInitializeDescriptorNames: DescriptorNames must be specified during Specify value for Mode...&quot;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
610 597 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
611 598 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
612 599 <span class="k">else</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
613 600 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}-&gt;_CheckAndInitializeDescriptorNames: Mode value, $This-&gt;{Mode}, is not valid...&quot;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
614 601 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
615 602 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
616 603
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
617 604 <span class="c"># Instantiate descriptor classes corresponding to specified descriptor names...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
618 605 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
619 <a name="_InstantiateDescriptorClasses-"></a> 606 <span class="k">sub </span><span class="m">_InstantiateDescriptorClasses</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
620 607 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
621 608 <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">$DescriptorClassPath</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
622 609
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
623 610 <span class="i">$This</span>-&gt;{<span class="w">DescriptorClassesInstantiated</span>} = <span class="n">1</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
624 611
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
625 612 <span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorClassNames</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
626 613 <span class="i">%</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorClassObjects</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
627 614
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
628 615 <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>-&gt;{<span class="w">DescriptorNames</span>}}<span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
629 616 <span class="i">$DescriptorClassName</span> = <span class="i">$DescriptorsDataMap</span>{<span class="w">DescriptorToClassName</span>}{<span class="i">$DescriptorName</span>}<span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
630 617
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
631 618 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$This</span>-&gt;{<span class="w">DescriptorClassObjects</span>}{<span class="i">$DescriptorClassName</span>}<span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
632 619 <span class="k">next</span> <span class="j">NAME</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
633 620 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
634 621 <span class="k">push</span> <span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorClassNames</span>}}<span class="cm">,</span> <span class="i">$DescriptorClassName</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
635 622
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
636 623 <span class="i">$DescriptorClassPath</span> = <span class="i">$DescriptorsDataMap</span>{<span class="w">ClassNameToClassPath</span>}{<span class="i">$DescriptorClassName</span>}<span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
637 624
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
638 625 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$This</span>-&gt;{<span class="w">DescriptorClassParameters</span>}{<span class="i">$DescriptorClassName</span>}<span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
639 626 <span class="i">$This</span>-&gt;{<span class="w">DescriptorClassObjects</span>}{<span class="i">$DescriptorClassName</span>} = <span class="i">$DescriptorClassPath</span><span class="i">-&gt;new</span><span class="s">(</span><span class="i">%</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorClassParameters</span>}{<span class="i">$DescriptorClassName</span>}}<span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
640 627 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
641 628 <span class="k">else</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
642 629 <span class="i">$This</span>-&gt;{<span class="w">DescriptorClassObjects</span>}{<span class="i">$DescriptorClassName</span>} = <span class="i">$DescriptorClassPath</span><span class="i">-&gt;new</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
643 630 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
644 631 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
645 632
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
646 633 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
647 634 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
648 635
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
649 636 <span class="c"># Return a string containg data for MolecularDescriptorsGenerator object...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
650 637 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
651 <a name="StringifyMolecularDescriptorsGenerator-"></a> 638 <span class="k">sub </span><span class="m">StringifyMolecularDescriptorsGenerator</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
652 639 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
653 640 <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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
654 641
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
655 642 <span class="c"># Type of MolecularDescriptors...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
656 643 <span class="i">$TheString</span> = <span class="q">&quot;MolecularDescriptorsGenerator: Mode - $This-&gt;{Mode}; SpecifiedDescriptorNames - &lt; @{$This-&gt;{DescriptorNames}} &gt;; AvailableMolecularDescriptorClassNames - &lt; @{$DescriptorsDataMap{ClassNames}} &gt;&quot;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
657 644
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
658 645 <span class="i">@NamesAndValuesInfo</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
659 646 <span class="i">%NamesAndValues</span> = <span class="i">$This</span><span class="i">-&gt;GetDescriptorNamesAndValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
660 647
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
661 648 <span class="k">for</span> <span class="i">$Name</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorNames</span>}}<span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
662 649 <span class="i">$Value</span> = <span class="i">$NamesAndValues</span>{<span class="i">$Name</span>}<span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
663 650 <span class="i">$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$/i</span><span class="s">)</span> ? <span class="q">&#39;None&#39;</span> <span class="co">:</span> <span class="i">$Value</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
664 651 <span class="k">push</span> <span class="i">@NamesAndValuesInfo</span><span class="cm">,</span> <span class="q">&quot;$Name - $Value&quot;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
665 652 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
666 653 <span class="k">if</span> <span class="s">(</span><span class="i">@NamesAndValuesInfo</span><span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
667 654 <span class="i">$TheString</span> .= <span class="q">&quot;Names - Values: &lt;&quot;</span> . <span class="i">TextUtil::JoinWords</span><span class="s">(</span>\<span class="i">@NamesAndValuesInfo</span><span class="cm">,</span> <span class="q">&quot;, &quot;</span><span class="cm">,</span> <span class="n">0</span><span class="s">)</span> . <span class="q">&quot;&gt;&quot;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
668 655 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
669 656 <span class="k">else</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
670 657 <span class="i">$TheString</span> .= <span class="q">&quot;Names - Values: &lt; None&gt;&quot;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
671 658 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
672 659
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
673 660 <span class="k">return</span> <span class="i">$TheString</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
674 661 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
675 662
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
676 663 <span class="c"># Is it a MolecularDescriptorsGenerator object?</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
677 <a name="_IsMolecularDescriptorsGenerator-"></a> 664 <span class="k">sub </span><span class="m">_IsMolecularDescriptorsGenerator</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
678 665 <span class="k">my</span><span class="s">(</span><span class="i">$Object</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
679 666
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
680 667 <span class="k">return</span> <span class="s">(</span><span class="i">Scalar::Util::blessed</span><span class="s">(</span><span class="i">$Object</span><span class="s">)</span> &amp;&amp; <span class="i">$Object</span><span class="i">-&gt;isa</span><span class="s">(</span><span class="i">$ClassName</span><span class="s">)</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
681 668 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
682 669
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
683 670 <span class="c"># Validate descriptor names for generating descriptor values...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
684 671 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
685 <a name="_ValidateDescriptorNames-"></a> 672 <span class="k">sub </span><span class="m">_ValidateDescriptorNames</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
686 673 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
687 674 <span class="k">my</span><span class="s">(</span><span class="i">$DescriptorName</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
688 675
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
689 676 <span class="k">for</span> <span class="i">$DescriptorName</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">DescriptorNames</span>}}<span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
690 677 <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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
691 678 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}-&gt;_SetAndValidateDescriptorNames: Specified descriptor name, $DescriptorName, is not valid...&quot;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
692 679 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
693 680 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
694 681
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
695 682 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
696 683 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
697 684
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
698 685 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
699 686 <span class="c"># Load available molecular descriptors data...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
700 687 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
701 688 <span class="c"># All available molecular descriptors classes are automatically detected in</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
702 689 <span class="c"># MolecularDescriptors directory under &lt;MayaChemTools&gt;/lib directory and</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
703 690 <span class="c"># information about available descriptor names is retrieved from each descriptor</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
704 691 <span class="c"># class using function GetDescriptorNames. The following %DescriptorsDataMap</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
705 692 <span class="c"># is setup containing all available molecular descriptors data:</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
706 693 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
707 694 <span class="c"># @{$DescriptorsDataMap{ClassNames}}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
708 695 <span class="c"># %{$DescriptorsDataMap{ClassNameToPath}}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
709 696 <span class="c"># %{$DescriptorsDataMap{ClassToDescriptorNames}}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
710 697 <span class="c"># %{$DescriptorsDataMap{DescriptorToClassName}}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
711 698 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
712 699 <span class="c"># GenerateDescriptors method is invoked fo each specified descriptor class</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
713 700 <span class="c"># object to calculate descriptor values for specified descriptors. After successful</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
714 701 <span class="c"># calculation of descriptors, GetDescriptorValues or GetDescriptorValueByName</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
715 702 <span class="c"># methods provided by descriptor objects are used to retrieve calculated</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
716 703 <span class="c"># descriptor values.</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
717 704 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
718 <a name="_LoadMolecularDescriptorsData-"></a> 705 <span class="k">sub </span><span class="m">_LoadMolecularDescriptorsData</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
719 706
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
720 707 <span class="i">%DescriptorsDataMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
721 708
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
722 709 <span class="i">_RetrieveAndLoadDescriptorClasses</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
723 710 <span class="i">_SetupDescriptorsDataMap</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
724 711 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
725 712
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
726 713 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
727 714 <span class="c"># Retrieve available molecular descriptors classes from MolecularDescriptors directory under</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
728 715 <span class="c"># &lt;MayaChemTools&gt;/lib directory...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
729 716 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
730 <a name="_RetrieveAndLoadDescriptorClasses-"></a> 717 <span class="k">sub </span><span class="m">_RetrieveAndLoadDescriptorClasses</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
731 718 <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">$DescriptorsClassFileName</span><span class="cm">,</span> <span class="i">@FileNames</span><span class="cm">,</span> <span class="i">@DescriptorsClassFileNames</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
732 719
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
733 720 <span class="i">@</span>{<span class="i">$DescriptorsDataMap</span>{<span class="w">ClassNames</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
734 721 <span class="i">%</span>{<span class="i">$DescriptorsDataMap</span>{<span class="w">ClassNameToPath</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
735 722
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
736 723 <span class="i">$DescriptorsDirName</span> = <span class="q">&quot;MolecularDescriptors&quot;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
737 724 <span class="i">$MayaChemToolsLibDir</span> = <span class="i">FileUtil::GetMayaChemToolsLibDirName</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
738 725
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
739 726 <span class="i">$DescriptorsDirPath</span> = <span class="q">&quot;$MayaChemToolsLibDir/$DescriptorsDirName&quot;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
740 727
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
741 728 <span class="k">if</span> <span class="s">(</span>! <span class="k">-d</span> <span class="q">&quot;$DescriptorsDirPath&quot;</span><span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
742 729 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}::_RetrieveAndLoadDescriptorClasses: MayaChemTools package molecular descriptors directory, $DescriptorsDirPath, is missing: Possible installation problems...&quot;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
743 730 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
744 731
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
745 732 <span class="i">@FileNames</span> = <span class="s">(</span><span class="q">&quot;$DescriptorsDirPath/*&quot;</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
746 733 <span class="i">$IncludeDirName</span> = <span class="n">0</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
747 734 <span class="i">@DescriptorsClassFileNames</span> = <span class="i">FileUtil::ExpandFileNames</span><span class="s">(</span>\<span class="i">@FileNames</span><span class="cm">,</span> <span class="q">&quot;pm&quot;</span><span class="cm">,</span> <span class="i">$IncludeDirName</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
748 735
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
749 736 <span class="k">if</span> <span class="s">(</span>!<span class="i">@DescriptorsClassFileNames</span><span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
750 737 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}::_RetrieveAndLoadDescriptorClasses: MayaChemTools package molecular descriptors directory, $DescriptorsDirPath, doesn&#39;t contain any molecular descriptor class: Possible installation problems...&quot;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
751 738 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
752 739
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
753 740 <span class="j">FILENAME:</span> <span class="k">for</span> <span class="i">$DescriptorsClassFileName</span> <span class="s">(</span><span class="k">sort</span> <span class="i">@DescriptorsClassFileNames</span><span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
754 741 <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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
755 742 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}::_RetrieveAndLoadDescriptorClasses: MayaChemTools package molecular descriptors directory, $DescriptorsDirPath, contains invalid class file name $DescriptorsClassFileName: Possible installation problems...&quot;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
756 743 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
757 744
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
758 745 <span class="c"># Ignore base class and descriptors generator class...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
759 746 <span class="k">if</span> <span class="s">(</span><span class="i">$DescriptorsClassFileName</span> =~ <span class="q">/^(MolecularDescriptorsGenerator\.pm|MolecularDescriptors\.pm)$/</span><span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
760 747 <span class="k">next</span> <span class="j">FILENAME</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
761 748 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
762 749
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
763 750 <span class="s">(</span><span class="i">$DescriptorClassName</span><span class="s">)</span> = <span class="k">split</span> <span class="q">/\./</span><span class="cm">,</span> <span class="i">$DescriptorsClassFileName</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
764 751 <span class="i">$DescriptorClassPath</span> = <span class="q">&quot;${DescriptorsDirName}::${DescriptorClassName}&quot;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
765 752
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
766 753 <span class="c"># Load descriptors class...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
767 754 <span class="k">eval</span> <span class="q">&quot;use $DescriptorClassPath&quot;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
768 755
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
769 756 <span class="k">if</span> <span class="s">(</span><span class="i">$@</span><span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
770 757 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}::_RetrieveAndLoadDescriptorClasses: use $DescriptorClassPath failed: $@ ...&quot;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
771 758 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
772 759
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
773 760 <span class="k">push</span> <span class="i">@</span>{<span class="i">$DescriptorsDataMap</span>{<span class="w">ClassNames</span>}}<span class="cm">,</span> <span class="i">$DescriptorClassName</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
774 761
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
775 762 <span class="i">$DescriptorsDataMap</span>{<span class="w">ClassNameToClassPath</span>}{<span class="i">$DescriptorClassName</span>} = <span class="i">$DescriptorClassPath</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
776 763 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
777 764 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
778 765
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
779 766 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
780 767 <span class="c"># Setup descriptors data map using loaded descriptor classes...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
781 768 <span class="c">#</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
782 <a name="_SetupDescriptorsDataMap-"></a> 769 <span class="k">sub </span><span class="m">_SetupDescriptorsDataMap</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
783 770 <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">$DescriptorClassPath</span><span class="cm">,</span> <span class="i">@DescriptorNames</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
784 771
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
785 772 <span class="c"># Class to decriptor names map...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
786 773 <span class="i">%</span>{<span class="i">$DescriptorsDataMap</span>{<span class="w">ClassToDescriptorNames</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
787 774
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
788 775 <span class="c"># Descriptor to class name map...</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
789 776 <span class="i">%</span>{<span class="i">$DescriptorsDataMap</span>{<span class="w">DescriptorToClassName</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
790 777
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
791 778 <span class="k">for</span> <span class="i">$DescriptorClassName</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$DescriptorsDataMap</span>{<span class="w">ClassNames</span>}}<span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
792 779 <span class="i">$DescriptorClassPath</span> = <span class="i">$DescriptorsDataMap</span>{<span class="w">ClassNameToClassPath</span>}{<span class="i">$DescriptorClassName</span>}<span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
793 780
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
794 781 <span class="i">@DescriptorNames</span> = <span class="i">$DescriptorClassPath</span><span class="i">-&gt;GetDescriptorNames</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
795 782
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
796 783 <span class="k">if</span> <span class="s">(</span>!<span class="i">@DescriptorNames</span><span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
797 784 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}::_SetupDescriptorsDataMap: Molecular descriptor class $DescriptorClassName doesn&#39;t provide any descriptor names...&quot;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
798 785 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
799 786
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
800 787 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$DescriptorsDataMap</span>{<span class="w">ClassToDescriptorNames</span>}{<span class="i">$DescriptorClassName</span>} <span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
801 788 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}::_SetupDescriptorsDataMap: Molecular descriptor class $DescriptorClassName has already been processed...&quot;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
802 789 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
803 790
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
804 791 <span class="i">@</span>{<span class="i">$DescriptorsDataMap</span>{<span class="w">ClassToDescriptorNames</span>}{<span class="i">$DescriptorClassName</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
805 792 <span class="i">@</span>{<span class="i">$DescriptorsDataMap</span>{<span class="w">ClassToDescriptorNames</span>}{<span class="i">$DescriptorClassName</span>}} = <span class="i">@DescriptorNames</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
806 793
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
807 794 <span class="k">for</span> <span class="i">$DescriptorName</span> <span class="s">(</span><span class="i">@DescriptorNames</span><span class="s">)</span> <span class="s">{</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
808 795 <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>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
809 796 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}::_SetupDescriptorsDataMap: Molecular descriptor name, $DescriptorName, in class name, $DescriptorClassName, has already been provided by class name $DescriptorsDataMap{DescriptorToClassName}{$DescriptorName}...&quot;</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
810 797 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
811 798
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
812 799 <span class="i">$DescriptorsDataMap</span>{<span class="w">DescriptorToClassName</span>}{<span class="i">$DescriptorName</span>} = <span class="i">$DescriptorClassName</span><span class="sc">;</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
813 800 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
814 801 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
815 802 <span class="s">}</span>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
816 803
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
817 <a name="EOF-"></a></pre>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
818 <p>&nbsp;</p>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
819 <br />
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
820 <center>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
821 <img src="../../../images/h2o2.png">
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
822 </center>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
823 </body>
73ae111cf86f Uploaded
deepakjadmin
parents:
diff changeset
824 </html>