comparison mayachemtools/docs/modules/man3/Fsp3CarbonsDescriptors.3 @ 0:73ae111cf86f draft

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125 .\"
126 .IX Title "FSP3CARBONSDESCRIPTORS 1"
127 .TH FSP3CARBONSDESCRIPTORS 1 "2015-03-29" "perl v5.14.2" "MayaChemTools"
128 .\" For nroff, turn off justification. Always turn off hyphenation; it makes
129 .\" way too many mistakes in technical documents.
130 .if n .ad l
131 .nh
132 .SH "NAME"
133 Fsp3CarbonsDescriptors
134 .SH "SYNOPSIS"
135 .IX Header "SYNOPSIS"
136 use MolecularDescriptors::Fsp3CarbonsDescriptors;
137 .PP
138 use MolecularDescriptors::Fsp3CarbonsDescriptors qw(:all);
139 .SH "DESCRIPTION"
140 .IX Header "DESCRIPTION"
141 \&\fBFsp3CarbonsDescriptors\fR class provides the following methods:
142 .PP
143 new, GenerateDescriptors, GetDescriptorNames, StringifyFsp3CarbonsDescriptors
144 .PP
145 \&\fBFsp3CarbonsDescriptors\fR is derived from \fBMolecularDescriptors\fR class which in turn
146 is derived from \fBObjectProperty\fR base class that provides methods not explicitly defined
147 in \fBFsp3CarbonsDescriptors\fR, \fBMolecularDescriptors\fR or \fBObjectProperty\fR classes using Perl's
148 \&\s-1AUTOLOAD\s0 functionality. These methods are generated on-the-fly for a specified object property:
149 .PP
150 .Vb 3
151 \& Set<PropertyName>(<PropertyValue>);
152 \& $PropertyValue = Get<PropertyName>();
153 \& Delete<PropertyName>();
154 .Ve
155 .PP
156 Fraction sp3 carbons (Fsp3Carbons) [ Ref 115\-116, Ref 119 ] value is calculated by dividing the number of sp3
157 carbons (Sp3Carbons) with the total number of carbons in a molecule.
158 .SS "\s-1METHODS\s0"
159 .IX Subsection "METHODS"
160 .IP "\fBnew\fR" 4
161 .IX Item "new"
162 .Vb 2
163 \& $NewFsp3CarbonsDescriptors = new MolecularDescriptors::
164 \& Fsp3CarbonsDescriptors(%NamesAndValues);
165 .Ve
166 .Sp
167 Using specified \fIFsp3CarbonsDescriptors\fR property names and values hash, \fBnew\fR
168 method creates a new object and returns a reference to newly created \fBFsp3CarbonsDescriptors\fR
169 object. By default, the following properties are initialized:
170 .Sp
171 .Vb 4
172 \& Molecule = \*(Aq\*(Aq
173 \& Type = \*(AqFsp3Carbons\*(Aq
174 \& @DescriptorNames = (\*(AqFsp3Carbons\*(Aq, \*(AqSp3Carbons\*(Aq)
175 \& @DescriptorValues = (\*(AqNone\*(Aq, \*(AqNone\*(Aq)
176 .Ve
177 .Sp
178 Examples:
179 .Sp
180 .Vb 2
181 \& $Fsp3CarbonsDescriptors = new MolecularDescriptors::Fsp3CarbonsDescriptors(
182 \& \*(AqMolecule\*(Aq => $Molecule);
183 \&
184 \& $Fsp3CarbonsDescriptors = new MolecularDescriptors::Fsp3CarbonsDescriptors();
185 \&
186 \& $Fsp3CarbonsDescriptors\->SetMolecule($Molecule);
187 \& $Fsp3CarbonsDescriptors\->GenerateDescriptors();
188 \& print "Fsp3CarbonsDescriptors: $Fsp3CarbonsDescriptors\en";
189 .Ve
190 .IP "\fBGenerateDescriptors\fR" 4
191 .IX Item "GenerateDescriptors"
192 .Vb 1
193 \& $Fsp3CarbonsDescriptors\->GenerateDescriptors();
194 .Ve
195 .Sp
196 Calculates Fsp3Carbons and Sp3Carbons values for a molecule and returns \fIFsp3CarbonsDescriptors\fR.
197 .IP "\fBGetDescriptorNames\fR" 4
198 .IX Item "GetDescriptorNames"
199 .Vb 3
200 \& @DescriptorNames = $Fsp3CarbonsDescriptors\->GetDescriptorNames();
201 \& @DescriptorNames = MolecularDescriptors::Fsp3CarbonsDescriptors::
202 \& GetDescriptorNames();
203 .Ve
204 .Sp
205 Returns all available descriptor names as an array.
206 .IP "\fBStringifyFsp3CarbonsDescriptors\fR" 4
207 .IX Item "StringifyFsp3CarbonsDescriptors"
208 .Vb 1
209 \& $String = $Fsp3CarbonsDescriptors\->StringifyFsp3CarbonsDescriptors();
210 .Ve
211 .Sp
212 Returns a string containing information about \fIFsp3CarbonsDescriptors\fR object.
213 .SH "AUTHOR"
214 .IX Header "AUTHOR"
215 Manish Sud <msud@san.rr.com>
216 .SH "SEE ALSO"
217 .IX Header "SEE ALSO"
218 MolecularDescriptors.pm, MolecularDescriptorsGenerator.pm
219 .SH "COPYRIGHT"
220 .IX Header "COPYRIGHT"
221 Copyright (C) 2015 Manish Sud. All rights reserved.
222 .PP
223 This file is part of MayaChemTools.
224 .PP
225 MayaChemTools is free software; you can redistribute it and/or modify it under
226 the terms of the \s-1GNU\s0 Lesser General Public License as published by the Free
227 Software Foundation; either version 3 of the License, or (at your option)
228 any later version.