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

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125 .\"
126 .IX Title "SLOGPANDSMRDESCRIPTORS 1"
127 .TH SLOGPANDSMRDESCRIPTORS 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 SLogPAndSMRDescriptors
134 .SH "SYNOPSIS"
135 .IX Header "SYNOPSIS"
136 use MolecularDescriptors::SLogPAndSMRDescriptors;
137 .PP
138 use MolecularDescriptors::SLogPAndSMRDescriptors qw(:all);
139 .SH "DESCRIPTION"
140 .IX Header "DESCRIPTION"
141 \&\fBSLogPAndSMRDescriptors\fR class provides the following methods:
142 .PP
143 new, GenerateDescriptors, GetDescriptorNames,
144 StringifySLogPAndSMRDescriptors
145 .PP
146 \&\fBSLogPAndSMRDescriptors\fR is derived from \fBMolecularDescriptors\fR class which in turn
147 is derived from \fBObjectProperty\fR base class that provides methods not explicitly defined
148 in \fBSLogPAndSMRDescriptors\fR, \fBMolecularDescriptors\fR or \fBObjectProperty\fR classes using Perl's
149 \&\s-1AUTOLOAD\s0 functionality. These methods are generated on-the-fly for a specified object property:
150 .PP
151 .Vb 3
152 \& Set<PropertyName>(<PropertyValue>);
153 \& $PropertyValue = Get<PropertyName>();
154 \& Delete<PropertyName>();
155 .Ve
156 .PP
157 After SLogP atom types [ Ref 89 ] has been assigned to all atoms in a molecule using
158 AtomTypes::SLogPAndSMR.pm module, SLogP (calculated logP) and \s-1SMR\s0 (calculated molar
159 refractivity) values are calculated by adding up LogP and \s-1MR\s0 contributions of each atom
160 type.
161 .SS "\s-1METHODS\s0"
162 .IX Subsection "METHODS"
163 .IP "\fBnew\fR" 4
164 .IX Item "new"
165 .Vb 3
166 \& $NewSLogPAndSMRDescriptors = new MolecularDescriptors::
167 \& SLogPAndSMRDescriptors(
168 \& %NamesAndValues);
169 .Ve
170 .Sp
171 Using specified \fISLogPAndSMRDescriptors\fR property names and values hash, \fBnew\fR
172 method creates a new object and returns a reference to newly created \fBSLogPAndSMRDescriptors\fR
173 object. By default, the following properties are initialized:
174 .Sp
175 .Vb 4
176 \& Molecule = \*(Aq\*(Aq
177 \& Type = \*(AqSLogPAndSMR\*(Aq
178 \& @DescriptorNames = (\*(AqSLogP\*(Aq, \*(AqSMR\*(Aq)
179 \& @DescriptorValues = (\*(AqNone\*(Aq, \*(AqNone\*(Aq)
180 .Ve
181 .Sp
182 Examples:
183 .Sp
184 .Vb 2
185 \& $SLogPAndSMRDescriptors = new MolecularDescriptors::
186 \& SLogPAndSMRDescriptors();
187 \&
188 \& $SLogPAndSMRDescriptors\->SetMolecule($Molecule);
189 \& $SLogPAndSMRDescriptors\->GenerateDescriptors();
190 \& print "SLogPAndSMRDescriptors: $SLogPAndSMRDescriptors\en";
191 .Ve
192 .IP "\fBGenerateDescriptors\fR" 4
193 .IX Item "GenerateDescriptors"
194 .Vb 1
195 \& $SLogPAndSMRDescriptors\->GenerateDescriptors();
196 .Ve
197 .Sp
198 Calculate SLogP and \s-1SMR\s0 values for a molecule and returns \fISLogPAndSMRDescriptors\fR.
199 .IP "\fBGetDescriptorNames\fR" 4
200 .IX Item "GetDescriptorNames"
201 .Vb 3
202 \& @DescriptorNames = $SLogPAndSMRDescriptors\->GetDescriptorNames();
203 \& @DescriptorNames = MolecularDescriptors::SLogPAndSMRDescriptors::
204 \& GetDescriptorNames();
205 .Ve
206 .Sp
207 Returns all available descriptor names as an array.
208 .IP "\fBStringifySLogPAndSMRDescriptors\fR" 4
209 .IX Item "StringifySLogPAndSMRDescriptors"
210 .Vb 1
211 \& $String = $SLogPAndSMRDescriptors\->StringifySLogPAndSMRDescriptors();
212 .Ve
213 .Sp
214 Returns a string containing information about \fISLogPAndSMRDescriptors\fR object.
215 .SH "AUTHOR"
216 .IX Header "AUTHOR"
217 Manish Sud <msud@san.rr.com>
218 .SH "SEE ALSO"
219 .IX Header "SEE ALSO"
220 MolecularDescriptors.pm, MolecularDescriptorsGenerator.pm
221 .SH "COPYRIGHT"
222 .IX Header "COPYRIGHT"
223 Copyright (C) 2015 Manish Sud. All rights reserved.
224 .PP
225 This file is part of MayaChemTools.
226 .PP
227 MayaChemTools is free software; you can redistribute it and/or modify it under
228 the terms of the \s-1GNU\s0 Lesser General Public License as published by the Free
229 Software Foundation; either version 3 of the License, or (at your option)
230 any later version.