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.\" ========================================================================
.\"
.IX Title "SLOGPANDSMRDESCRIPTORS 1"
.TH SLOGPANDSMRDESCRIPTORS 1 "2015-03-29" "perl v5.14.2" "MayaChemTools"
.\" For nroff, turn off justification.  Always turn off hyphenation; it makes
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.SH "NAME"
SLogPAndSMRDescriptors
.SH "SYNOPSIS"
.IX Header "SYNOPSIS"
use MolecularDescriptors::SLogPAndSMRDescriptors;
.PP
use MolecularDescriptors::SLogPAndSMRDescriptors qw(:all);
.SH "DESCRIPTION"
.IX Header "DESCRIPTION"
\&\fBSLogPAndSMRDescriptors\fR class provides the following methods:
.PP
new, GenerateDescriptors, GetDescriptorNames,
StringifySLogPAndSMRDescriptors
.PP
\&\fBSLogPAndSMRDescriptors\fR is derived from \fBMolecularDescriptors\fR class which in turn
is  derived from \fBObjectProperty\fR base class that provides methods not explicitly defined
in \fBSLogPAndSMRDescriptors\fR, \fBMolecularDescriptors\fR or \fBObjectProperty\fR classes using Perl's
\&\s-1AUTOLOAD\s0 functionality. These methods are generated on-the-fly for a specified object property:
.PP
.Vb 3
\&    Set<PropertyName>(<PropertyValue>);
\&    $PropertyValue = Get<PropertyName>();
\&    Delete<PropertyName>();
.Ve
.PP
After SLogP atom types [ Ref 89 ] has been assigned to all atoms in a molecule using
AtomTypes::SLogPAndSMR.pm module,  SLogP (calculated logP) and \s-1SMR\s0 (calculated molar
refractivity) values are calculated by adding up LogP and \s-1MR\s0 contributions of each atom
type.
.SS "\s-1METHODS\s0"
.IX Subsection "METHODS"
.IP "\fBnew\fR" 4
.IX Item "new"
.Vb 3
\&    $NewSLogPAndSMRDescriptors = new MolecularDescriptors::
\&                                 SLogPAndSMRDescriptors(
\&                                 %NamesAndValues);
.Ve
.Sp
Using specified \fISLogPAndSMRDescriptors\fR property names and values hash, \fBnew\fR
method creates a new object and returns a reference to newly created \fBSLogPAndSMRDescriptors\fR
object. By default, the following properties are initialized:
.Sp
.Vb 4
\&    Molecule = \*(Aq\*(Aq
\&    Type = \*(AqSLogPAndSMR\*(Aq
\&    @DescriptorNames = (\*(AqSLogP\*(Aq, \*(AqSMR\*(Aq)
\&    @DescriptorValues = (\*(AqNone\*(Aq, \*(AqNone\*(Aq)
.Ve
.Sp
Examples:
.Sp
.Vb 2
\&    $SLogPAndSMRDescriptors = new MolecularDescriptors::
\&                              SLogPAndSMRDescriptors();
\&
\&    $SLogPAndSMRDescriptors\->SetMolecule($Molecule);
\&    $SLogPAndSMRDescriptors\->GenerateDescriptors();
\&    print "SLogPAndSMRDescriptors: $SLogPAndSMRDescriptors\en";
.Ve
.IP "\fBGenerateDescriptors\fR" 4
.IX Item "GenerateDescriptors"
.Vb 1
\&    $SLogPAndSMRDescriptors\->GenerateDescriptors();
.Ve
.Sp
Calculate SLogP and \s-1SMR\s0 values for  a molecule and returns \fISLogPAndSMRDescriptors\fR.
.IP "\fBGetDescriptorNames\fR" 4
.IX Item "GetDescriptorNames"
.Vb 3
\&    @DescriptorNames = $SLogPAndSMRDescriptors\->GetDescriptorNames();
\&    @DescriptorNames = MolecularDescriptors::SLogPAndSMRDescriptors::
\&                       GetDescriptorNames();
.Ve
.Sp
Returns all available descriptor names as an array.
.IP "\fBStringifySLogPAndSMRDescriptors\fR" 4
.IX Item "StringifySLogPAndSMRDescriptors"
.Vb 1
\&    $String = $SLogPAndSMRDescriptors\->StringifySLogPAndSMRDescriptors();
.Ve
.Sp
Returns a string containing information about \fISLogPAndSMRDescriptors\fR object.
.SH "AUTHOR"
.IX Header "AUTHOR"
Manish Sud <[e-mail]>
.SH "SEE ALSO"
.IX Header "SEE ALSO"
MolecularDescriptors.pm, MolecularDescriptorsGenerator.pm
.SH "COPYRIGHT"
.IX Header "COPYRIGHT"
Copyright (C) 2015 Manish Sud. All rights reserved.
.PP
This file is part of MayaChemTools.
.PP
MayaChemTools is free software; you can redistribute it and/or modify it under
the terms of the \s-1GNU\s0 Lesser General Public License as published by the Free
Software Foundation; either version 3 of the License, or (at your option)
any later version.