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14 <a name="package-FileIO::SDFileIO-"></a> 1 <span class="k">package </span><span class="i">FileIO::SDFileIO</span><span class="sc">;</span>
15 2 <span class="c">#</span>
16 3 <span class="c"># $RCSfile: SDFileIO.pm,v $</span>
17 4 <span class="c"># $Date: 2015/02/28 20:48:43 $</span>
18 5 <span class="c"># $Revision: 1.35 $</span>
19 6 <span class="c">#</span>
20 7 <span class="c"># Author: Manish Sud &lt;msud@san.rr.com&gt;</span>
21 8 <span class="c">#</span>
22 9 <span class="c"># Copyright (C) 2015 Manish Sud. All rights reserved.</span>
23 10 <span class="c">#</span>
24 11 <span class="c"># This file is part of MayaChemTools.</span>
25 12 <span class="c">#</span>
26 13 <span class="c"># MayaChemTools is free software; you can redistribute it and/or modify it under</span>
27 14 <span class="c"># the terms of the GNU Lesser General Public License as published by the Free</span>
28 15 <span class="c"># Software Foundation; either version 3 of the License, or (at your option) any</span>
29 16 <span class="c"># later version.</span>
30 17 <span class="c">#</span>
31 18 <span class="c"># MayaChemTools is distributed in the hope that it will be useful, but without</span>
32 19 <span class="c"># any warranty; without even the implied warranty of merchantability of fitness</span>
33 20 <span class="c"># for a particular purpose. See the GNU Lesser General Public License for more</span>
34 21 <span class="c"># details.</span>
35 22 <span class="c">#</span>
36 23 <span class="c"># You should have received a copy of the GNU Lesser General Public License</span>
37 24 <span class="c"># along with MayaChemTools; if not, see &lt;http://www.gnu.org/licenses/&gt; or</span>
38 25 <span class="c"># write to the Free Software Foundation Inc., 59 Temple Place, Suite 330,</span>
39 26 <span class="c"># Boston, MA, 02111-1307, USA.</span>
40 27 <span class="c">#</span>
41 28
42 29 <span class="k">use</span> <span class="w">strict</span><span class="sc">;</span>
43 30 <span class="k">use</span> <span class="w">Carp</span><span class="sc">;</span>
44 31 <span class="k">use</span> <span class="w">Exporter</span><span class="sc">;</span>
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>
46 33 <span class="k">use</span> <span class="w">TextUtil</span> <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
47 34 <span class="k">use</span> <span class="w">FileUtil</span> <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
48 35 <span class="k">use</span> <span class="w">SDFileUtil</span> <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
49 36 <span class="k">use</span> <span class="w">FileIO::FileIO</span><span class="sc">;</span>
50 37 <span class="k">use</span> <span class="w">FileIO::MDLMolFileIO</span><span class="sc">;</span>
51 38 <span class="k">use</span> <span class="w">Molecule</span><span class="sc">;</span>
52 39
53 40 <span class="k">use</span> <span class="w">vars</span> <span class="q">qw(@ISA @EXPORT @EXPORT_OK %EXPORT_TAGS)</span><span class="sc">;</span>
54 41
55 42 <span class="i">@ISA</span> = <span class="q">qw(FileIO::FileIO Exporter)</span><span class="sc">;</span>
56 43 <span class="i">@EXPORT</span> = <span class="q">qw()</span><span class="sc">;</span>
57 44 <span class="i">@EXPORT_OK</span> = <span class="q">qw(IsSDFile)</span><span class="sc">;</span>
58 45
59 46 <span class="i">%EXPORT_TAGS</span> = <span class="s">(</span><span class="w">all</span> <span class="cm">=&gt;</span> <span class="s">[</span><span class="i">@EXPORT</span><span class="cm">,</span> <span class="i">@EXPORT_OK</span><span class="s">]</span><span class="s">)</span><span class="sc">;</span>
60 47
61 48 <span class="c"># Setup class variables...</span>
62 49 <span class="k">my</span><span class="s">(</span><span class="i">$ClassName</span><span class="s">)</span><span class="sc">;</span>
63 50 <span class="i">_InitializeClass</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
64 51
65 52 <span class="c"># Class constructor...</span>
66 <a name="new-"></a> 53 <span class="k">sub </span><span class="m">new</span> <span class="s">{</span>
67 54 <span class="k">my</span><span class="s">(</span><span class="i">$Class</span><span class="cm">,</span> <span class="i">%NamesAndValues</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
68 55
69 56 <span class="c"># Initialize object...</span>
70 57 <span class="k">my</span> <span class="i">$This</span> = <span class="i">$Class</span><span class="i">-&gt;SUPER::new</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
71 58 <span class="k">bless</span> <span class="i">$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>
72 59 <span class="i">$This</span><span class="i">-&gt;_InitializeSDFileIO</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
73 60
74 61 <span class="i">$This</span><span class="i">-&gt;_InitializeSDFileIOProperties</span><span class="s">(</span><span class="i">%NamesAndValues</span><span class="s">)</span><span class="sc">;</span>
75 62
76 63 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
77 64 <span class="s">}</span>
78 65
79 66 <span class="c"># Initialize any local object data...</span>
80 67 <span class="c">#</span>
81 <a name="_InitializeSDFileIO-"></a> 68 <span class="k">sub </span><span class="m">_InitializeSDFileIO</span> <span class="s">{</span>
82 69 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
83 70
84 71 <span class="c"># Sorting of MDL data fields during output: Keep the initial order or write &#39;em out alphabetically...</span>
85 72 <span class="i">$This</span>-&gt;{<span class="w">SortDataFieldsDuringOutput</span>} = <span class="q">&#39;No&#39;</span><span class="sc">;</span>
86 73
87 74 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
88 75 <span class="s">}</span>
89 76
90 77 <span class="c"># Initialize class ...</span>
91 <a name="_InitializeClass-"></a> 78 <span class="k">sub </span><span class="m">_InitializeClass</span> <span class="s">{</span>
92 79 <span class="c">#Class name...</span>
93 80 <span class="i">$ClassName</span> = <span class="w">__PACKAGE__</span><span class="sc">;</span>
94 81
95 82 <span class="s">}</span>
96 83
97 84 <span class="c"># Initialize object values...</span>
98 <a name="_InitializeSDFileIOProperties-"></a> 85 <span class="k">sub </span><span class="m">_InitializeSDFileIOProperties</span> <span class="s">{</span>
99 86 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">%NamesAndValues</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
100 87
101 88 <span class="c"># All other property names and values along with all Set/Get&lt;PropertyName&gt; methods</span>
102 89 <span class="c"># are implemented on-demand using ObjectProperty class.</span>
103 90
104 91 <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">$MethodName</span><span class="s">)</span><span class="sc">;</span>
105 92 <span class="k">while</span> <span class="s">(</span><span class="s">(</span><span class="i">$Name</span><span class="cm">,</span> <span class="i">$Value</span><span class="s">)</span> = <span class="k">each</span> <span class="i">%NamesAndValues</span><span class="s">)</span> <span class="s">{</span>
106 93 <span class="i">$MethodName</span> = <span class="q">&quot;Set${Name}&quot;</span><span class="sc">;</span>
107 94 <span class="i">$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>
108 95 <span class="s">}</span>
109 96
110 97 <span class="k">if</span> <span class="s">(</span>!<span class="k">exists</span> <span class="i">$NamesAndValues</span>{<span class="w">Name</span>}<span class="s">)</span> <span class="s">{</span>
111 98 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}-&gt;New: Object can&#39;t be instantiated without specifying file name...&quot;</span><span class="sc">;</span>
112 99 <span class="s">}</span>
113 100
114 101 <span class="c"># Make sure it&#39;s a SD file...</span>
115 102 <span class="i">$Name</span> = <span class="i">$NamesAndValues</span>{<span class="w">Name</span>}<span class="sc">;</span>
116 103 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span><span class="i">-&gt;IsSDFile</span><span class="s">(</span><span class="i">$Name</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
117 104 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}-&gt;New: Object can&#39;t be instantiated: File, $Name, doesn&#39;t appear to be SDF format...&quot;</span><span class="sc">;</span>
118 105 <span class="s">}</span>
119 106
120 107 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
121 108 <span class="s">}</span>
122 109
123 110 <span class="c"># Is it a SD file?</span>
124 <a name="IsSDFile-"></a> 111 <span class="k">sub </span><span class="m">IsSDFile ($;$)</span> <span class="s">{</span>
125 112 <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>
126 113 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$FileName</span><span class="cm">,</span> <span class="i">$Status</span><span class="s">)</span><span class="sc">;</span>
127 114
128 115 <span class="k">if</span> <span class="s">(</span><span class="s">(</span><span class="i">@_</span> == <span class="n">2</span><span class="s">)</span> &amp;&amp; <span class="s">(</span><span class="i">_IsSDFileIO</span><span class="s">(</span><span class="i">$FirstParameter</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
129 116 <span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$FileName</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>
130 117 <span class="s">}</span>
131 118 <span class="k">else</span> <span class="s">{</span>
132 119 <span class="i">$FileName</span> = <span class="i">$FirstParameter</span><span class="sc">;</span>
133 120 <span class="s">}</span>
134 121
135 122 <span class="c"># Check file extension...</span>
136 123 <span class="i">$Status</span> = <span class="i">FileUtil::CheckFileType</span><span class="s">(</span><span class="i">$FileName</span><span class="cm">,</span> <span class="q">&quot;sd sdf&quot;</span><span class="s">)</span><span class="sc">;</span>
137 124
138 125 <span class="k">return</span> <span class="i">$Status</span><span class="sc">;</span>
139 126 <span class="s">}</span>
140 127
141 128 <span class="c"># Read molecule from file and return molecule object...</span>
142 <a name="ReadMolecule-"></a> 129 <span class="k">sub </span><span class="m">ReadMolecule</span> <span class="s">{</span>
143 130 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
144 131 <span class="k">my</span><span class="s">(</span><span class="i">$FileHandle</span><span class="s">)</span><span class="sc">;</span>
145 132
146 133 <span class="i">$FileHandle</span> = <span class="i">$This</span><span class="i">-&gt;GetFileHandle</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
147 134 <span class="k">return</span> <span class="i">$This</span><span class="i">-&gt;ParseMoleculeString</span><span class="s">(</span><span class="i">SDFileUtil::ReadCmpdString</span><span class="s">(</span><span class="i">$FileHandle</span><span class="s">)</span><span class="s">)</span><span class="sc">;</span>
148 135 <span class="s">}</span>
149 136
150 137 <span class="c"># Write compound data along with any data field label and values using Molecule object...</span>
151 <a name="WriteMolecule-"></a> 138 <span class="k">sub </span><span class="m">WriteMolecule</span> <span class="s">{</span>
152 139 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$Molecule</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
153 140
154 141 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="k">defined</span><span class="s">(</span><span class="i">$Molecule</span><span class="s">)</span> &amp;&amp; <span class="i">$Molecule</span><span class="i">-&gt;IsMolecule</span><span class="s">(</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
155 142 <span class="w">carp</span> <span class="q">&quot;Warning: ${ClassName}-&gt;WriteMolecule: No data written: Molecule object is not specified...&quot;</span><span class="sc">;</span>
156 143 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
157 144 <span class="s">}</span>
158 145 <span class="k">my</span><span class="s">(</span><span class="i">$FileHandle</span><span class="s">)</span><span class="sc">;</span>
159 146 <span class="i">$FileHandle</span> = <span class="i">$This</span><span class="i">-&gt;GetFileHandle</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
160 147
161 148 <span class="k">print</span> <span class="i">$FileHandle</span> <span class="i">$This</span><span class="i">-&gt;GenerateMoleculeString</span><span class="s">(</span><span class="i">$Molecule</span><span class="s">)</span> . <span class="q">&quot;\n&quot;</span><span class="sc">;</span>
162 149
163 150 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
164 151 <span class="s">}</span>
165 152
166 153 <span class="c"># Retrieve molecule string...</span>
167 <a name="ReadMoleculeString-"></a> 154 <span class="k">sub </span><span class="m">ReadMoleculeString</span> <span class="s">{</span>
168 155 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
169 156 <span class="k">my</span><span class="s">(</span><span class="i">$FileHandle</span><span class="s">)</span><span class="sc">;</span>
170 157
171 158 <span class="i">$FileHandle</span> = <span class="i">$This</span><span class="i">-&gt;GetFileHandle</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
172 159 <span class="k">return</span> <span class="i">SDFileUtil::ReadCmpdString</span><span class="s">(</span><span class="i">$FileHandle</span><span class="s">)</span><span class="sc">;</span>
173 160 <span class="s">}</span>
174 161
175 162 <span class="c"># Parse molecule string and return molecule object. ParseMoleculeString supports two invocation methods: class</span>
176 163 <span class="c"># method or a package function.</span>
177 164 <span class="c">#</span>
178 <a name="ParseMoleculeString-"></a> 165 <span class="k">sub </span><span class="m">ParseMoleculeString</span> <span class="s">{</span>
179 166 <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>
180 167 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$MoleculeString</span><span class="s">)</span><span class="sc">;</span>
181 168
182 169 <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">_IsSDFileIO</span><span class="s">(</span><span class="i">$FirstParameter</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
183 170 <span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$MoleculeString</span><span class="s">)</span> = <span class="s">(</span><span class="i">$FirstParameter</span><span class="cm">,</span> <span class="i">$SecondParameter</span><span class="s">)</span><span class="sc">;</span>
184 171 <span class="s">}</span>
185 172 <span class="k">else</span> <span class="s">{</span>
186 173 <span class="i">$MoleculeString</span> = <span class="i">$FirstParameter</span><span class="sc">;</span>
187 174 <span class="i">$This</span> = <span class="k">undef</span><span class="sc">;</span>
188 175 <span class="s">}</span>
189 176 <span class="k">if</span> <span class="s">(</span>!<span class="i">$MoleculeString</span><span class="s">)</span> <span class="s">{</span>
190 177 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
191 178 <span class="s">}</span>
192 179 <span class="c"># Parse molecule data...</span>
193 180 <span class="k">my</span><span class="s">(</span><span class="i">$Molecule</span><span class="s">)</span><span class="sc">;</span>
194 181 <span class="i">$Molecule</span> = <span class="i">FileIO::MDLMolFileIO::ParseMoleculeString</span><span class="s">(</span><span class="i">$MoleculeString</span><span class="s">)</span><span class="sc">;</span>
195 182
196 183 <span class="c"># Process data label/value pairs...</span>
197 184 <span class="k">my</span><span class="s">(</span><span class="i">@MoleculeLines</span><span class="cm">,</span> <span class="i">@DataLabels</span><span class="cm">,</span> <span class="i">%DataLabelsAndValues</span><span class="s">)</span><span class="sc">;</span>
198 185
199 186 <span class="i">%DataLabelsAndValues</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
200 187 <span class="i">@MoleculeLines</span> = <span class="k">split</span> <span class="q">/\n/</span><span class="cm">,</span> <span class="i">$MoleculeString</span><span class="sc">;</span>
201 188 <span class="i">@DataLabels</span> = <span class="i">SDFileUtil::GetCmpdDataHeaderLabels</span><span class="s">(</span>\<span class="i">@MoleculeLines</span><span class="s">)</span><span class="sc">;</span>
202 189 <span class="i">%DataLabelsAndValues</span> = <span class="i">SDFileUtil::GetCmpdDataHeaderLabelsAndValues</span><span class="s">(</span>\<span class="i">@MoleculeLines</span><span class="s">)</span><span class="sc">;</span>
203 190
204 191 <span class="c"># Store reference to data labels to keep track of their initial order in SD file...</span>
205 192 <span class="i">$Molecule</span><span class="i">-&gt;SetDataFieldLabels</span><span class="s">(</span>\<span class="i">@DataLabels</span><span class="s">)</span><span class="sc">;</span>
206 193
207 194 <span class="c"># Store reference to SD data label/value pairs hash as a generic property of molecule...</span>
208 195 <span class="i">$Molecule</span><span class="i">-&gt;SetDataFieldLabelAndValues</span><span class="s">(</span>\<span class="i">%DataLabelsAndValues</span><span class="s">)</span><span class="sc">;</span>
209 196
210 197 <span class="k">return</span> <span class="i">$Molecule</span><span class="sc">;</span>
211 198 <span class="s">}</span>
212 199
213 200 <span class="c"># Generate molecule string using molecule object...</span>
214 <a name="GenerateMoleculeString-"></a> 201 <span class="k">sub </span><span class="m">GenerateMoleculeString</span> <span class="s">{</span>
215 202 <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>
216 203 <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="sc">;</span>
217 204
218 205 <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">_IsSDFileIO</span><span class="s">(</span><span class="i">$FirstParameter</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
219 206 <span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$Molecule</span><span class="s">)</span> = <span class="s">(</span><span class="i">$FirstParameter</span><span class="cm">,</span> <span class="i">$SecondParameter</span><span class="s">)</span><span class="sc">;</span>
220 207 <span class="s">}</span>
221 208 <span class="k">else</span> <span class="s">{</span>
222 209 <span class="i">$Molecule</span> = <span class="i">$FirstParameter</span><span class="sc">;</span>
223 210 <span class="i">$This</span> = <span class="k">undef</span><span class="sc">;</span>
224 211 <span class="s">}</span>
225 212 <span class="k">if</span> <span class="s">(</span>!<span class="k">defined</span><span class="s">(</span><span class="i">$Molecule</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
226 213 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
227 214 <span class="s">}</span>
228 215 <span class="c"># Generate CTAB data...</span>
229 216 <span class="k">my</span><span class="s">(</span><span class="i">$CmpdString</span><span class="s">)</span><span class="sc">;</span>
230 217 <span class="i">$CmpdString</span> = <span class="i">FileIO::MDLMolFileIO::GenerateMoleculeString</span><span class="s">(</span><span class="i">$Molecule</span><span class="s">)</span><span class="sc">;</span>
231 218
232 219 <span class="c"># Generate any data field labels and values...</span>
233 220 <span class="k">my</span><span class="s">(</span><span class="i">$DataFieldLabelsAndValuesString</span><span class="s">)</span><span class="sc">;</span>
234 221
235 222 <span class="i">$DataFieldLabelsAndValuesString</span> = <span class="q">&#39;&#39;</span><span class="sc">;</span>
236 223 <span class="k">if</span> <span class="s">(</span><span class="i">$Molecule</span><span class="i">-&gt;HasProperty</span><span class="s">(</span><span class="q">&#39;DataFieldLabels&#39;</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
237 224 <span class="k">my</span><span class="s">(</span><span class="i">$DataFieldLabelsRef</span><span class="cm">,</span> <span class="i">$DataFieldLabelAndValuesRef</span><span class="cm">,</span> <span class="i">$SortDataFields</span><span class="s">)</span><span class="sc">;</span>
238 225
239 226 <span class="i">$SortDataFields</span> = <span class="s">(</span><span class="k">exists</span><span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">SortDataFieldsDuringOutput</span>}<span class="s">)</span> &amp;&amp; <span class="i">$This</span>-&gt;{<span class="w">SortDataFieldsDuringOutput</span>} =~ <span class="q">/^Yes$/i</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span>
240 227
241 228 <span class="i">$DataFieldLabelsRef</span> = <span class="i">$Molecule</span><span class="i">-&gt;GetDataFieldLabels</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
242 229 <span class="i">$DataFieldLabelAndValuesRef</span> = <span class="i">$Molecule</span><span class="i">-&gt;GetDataFieldLabelAndValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
243 230 <span class="i">$DataFieldLabelsAndValuesString</span> = <span class="k">join</span> <span class="q">&quot;\n&quot;</span><span class="cm">,</span> <span class="i">SDFileUtil::GenerateCmpdDataHeaderLabelsAndValuesLines</span><span class="s">(</span><span class="i">$DataFieldLabelsRef</span><span class="cm">,</span> <span class="i">$DataFieldLabelAndValuesRef</span><span class="cm">,</span> <span class="i">$SortDataFields</span><span class="s">)</span><span class="sc">;</span>
244 231 <span class="s">}</span>
245 232
246 233 <span class="k">return</span> <span class="q">&quot;${CmpdString }\n${DataFieldLabelsAndValuesString}\n\$\$\$\$&quot;</span><span class="sc">;</span>
247 234 <span class="s">}</span>
248 235
249 236
250 237 <span class="c"># Is it a SDFileIO object?</span>
251 <a name="_IsSDFileIO-"></a> 238 <span class="k">sub </span><span class="m">_IsSDFileIO</span> <span class="s">{</span>
252 239 <span class="k">my</span><span class="s">(</span><span class="i">$Object</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
253 240
254 241 <span class="k">return</span> <span class="s">(</span><span class="i">Scalar::Util::blessed</span><span class="s">(</span><span class="i">$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>
255 242 <span class="s">}</span>
256 243
257 <a name="EOF-"></a></pre>
258 <p>&nbsp;</p>
259 <br />
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261 <img src="../../../images/h2o2.png">
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