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.\" ========================================================================
.\"
.IX Title "ROTATABLEBONDSDESCRIPTORS 1"
.TH ROTATABLEBONDSDESCRIPTORS 1 "2015-03-29" "perl v5.14.2" "MayaChemTools"
.\" For nroff, turn off justification.  Always turn off hyphenation; it makes
.\" way too many mistakes in technical documents.
.if n .ad l
.nh
.SH "NAME"
RotatableBondsDescriptors
.SH "SYNOPSIS"
.IX Header "SYNOPSIS"
use MolecularDescriptors::RotatableBondsDescriptors;
.PP
use MolecularDescriptors::RotatableBondsDescriptors qw(:all);
.SH "DESCRIPTION"
.IX Header "DESCRIPTION"
\&\fBRotatableBondsDescriptors\fR class provides the following methods:
.PP
new, GenerateDescriptors, GetDescriptorNames,
StringifyRotatableBondsDescriptors
.PP
\&\fBRotatableBondsDescriptors\fR is derived from \fBMolecularDescriptors\fR class which in turn
is  derived from \fBObjectProperty\fR base class that provides methods not explicitly defined
in \fBRotatableBondsDescriptors\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
A rotatable bond [ Ref 92 ] is defined as any single bond which is not in a ring and involves only non-hydrogen
atoms. By default, the following types of single bonds are not considered rotatable bonds:
.PP
.Vb 5
\&    o Terminal bonds
\&    o Bonds attached to triple bonds
\&    o Amide C\-N bonds
\&    o Thioamide C\-N bond bonds
\&    o Sulfonamide S\-N bonds
.Ve
.SS "\s-1METHODS\s0"
.IX Subsection "METHODS"
.IP "\fBnew\fR" 4
.IX Item "new"
.Vb 3
\&    $RotatableBondsDescriptors = new MolecularDescriptors::
\&                                 RotatableBondsDescriptors(
\&                                 %NamesAndValues);
.Ve
.Sp
Using specified \fIRotatableBondsDescriptors\fR property names and values hash, \fBnew\fR
method creates a new object and returns a reference to newly created \fBRotatableBondsDescriptors\fR
object. By default, the following properties are initialized:
.Sp
.Vb 9
\&    Molecule = \*(Aq\*(Aq
\&    Type = \*(AqRotatableBonds\*(Aq
\&    IgnoreTerminalBonds = 1
\&    IgnoreBondsToTripleBonds = 1
\&    IgnoreAmideBonds = 1
\&    IgnoreThioamideBonds = 1
\&    IgnoreSulfonamideBonds = 1
\&    @DescriptorNames = (\*(AqRotatableBonds\*(Aq)
\&    @DescriptorValues = (\*(AqNone\*(Aq)
.Ve
.Sp
Examples:
.Sp
.Vb 2
\&    $RotatableBondsDescriptors = new MolecularDescriptors::
\&                                 RotatableBondsDescriptors();
\&
\&    $RotatableBondsDescriptors = new MolecularDescriptors::
\&                                 RotatableBondsDescriptors(
\&                                 \*(AqIgnoreAmideBonds\*(Aq => 0,
\&                                 \*(AqIgnoreThioamideBonds\*(Aq => 0,
\&                                 \*(AqIgnoreSulfonamideBonds\*(Aq => 0);
\&
\&    $RotatableBondsDescriptors\->SetMolecule($Molecule);
\&    $RotatableBondsDescriptors\->GenerateDescriptors();
\&    print "RotatableBondsDescriptors: $RotatableBondsDescriptors\en";
.Ve
.IP "\fBGenerateDescriptors\fR" 4
.IX Item "GenerateDescriptors"
.Vb 1
\&    $RotatableBondsDescriptors\->GenerateDescriptors();
.Ve
.Sp
Calculates number of rotatable bonds descriptors in a molecule and returns
\&\fIRotatableBondsDescriptors\fR.
.IP "\fBGetDescriptorNames\fR" 4
.IX Item "GetDescriptorNames"
.Vb 3
\&    @DescriptorNames = $RotatableBondsDescriptors\->GetDescriptorNames();
\&    @DescriptorNames = MolecularDescriptors::RotatableBondsDescriptors::
\&                       GetDescriptorNames();
.Ve
.Sp
Returns all available descriptor names as an array.
.IP "\fBStringifyRotatableBondsDescriptors\fR" 4
.IX Item "StringifyRotatableBondsDescriptors"
.Vb 1
\&    $String = $RotatableBondsDescriptors\->StringifyRotatableBondsDescriptors();
.Ve
.Sp
Returns a string containing information about \fIRotatableBondsDescriptors\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.