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.\" ========================================================================
.\"
.IX Title "ATOMSCOUNTDESCRIPTORS 1"
.TH ATOMSCOUNTDESCRIPTORS 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"
AtomsCountDescriptors
.SH "SYNOPSIS"
.IX Header "SYNOPSIS"
use MolecularDescriptors::AtomsCountDescriptors;
.PP
use MolecularDescriptors::AtomsCountDescriptors qw(:all);
.SH "DESCRIPTION"
.IX Header "DESCRIPTION"
\&\fBAtomsCountDescriptors\fR class provides the following methods:
.PP
new, GenerateDescriptors, GetDescriptorNames, StringifyAtomsCountDescriptors
.PP
\&\fBAtomsCountDescriptors\fR is derived from \fBMolecularDescriptors\fR class which in turn
is  derived from \fBObjectProperty\fR base class that provides methods not explicitly defined
in \fBAtomsCountDescriptors\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
\&\fBAtomsCountDescriptors\fR class counts the number of atoms and heavy atoms in a molecule
corresponding to total number of atom and non-hydrogen atoms respectively.
.SS "\s-1METHODS\s0"
.IX Subsection "METHODS"
.IP "\fBnew\fR" 4
.IX Item "new"
.Vb 3
\&    $NewAtomsCountDescriptors = new MolecularDescriptors::
\&                                AtomsCountDescriptors(
\&                                %NamesAndValues);
.Ve
.Sp
Using specified \fIAtomsCountDescriptors\fR property names and values hash, \fBnew\fR
method creates a new object and returns a reference to newly created \fBAtomsCountDescriptors\fR
object. By default, the following properties are initialized:
.Sp
.Vb 2
\&    Molecule = \*(Aq\*(Aq
\&    Type = \*(AqAtomsCount\*(Aq
\&
\&    @DescriptorNames = (\*(AqAtoms\*(Aq, \*(AqHeavyAtoms\*(Aq)
\&    @DescriptorValues = (\*(AqNone\*(Aq, \*(AqNone\*(Aq)
.Ve
.Sp
Examples:
.Sp
.Vb 2
\&    $AtomsCountDescriptors = new AtomsCountDescriptors(
\&                              \*(AqMolecule\*(Aq => $Molecule);
\&
\&    $AtomsCountDescriptors = new AtomsCountDescriptors();
\&
\&    $AtomsCountDescriptors\->SetMolecule($Molecule);
\&    $AtomsCountDescriptors\->GenerateDescriptors();
\&    print "AtomsCountDescriptors: $AtomsCountDescriptors\en";
.Ve
.IP "\fBGenerateDescriptors\fR" 4
.IX Item "GenerateDescriptors"
.Vb 1
\&    $AtomsCountDescriptors\->GenerateDescriptors();
.Ve
.Sp
Calculates number of atoms and heavy atoms in a molecule and returns \fIAtomsCountDescriptors\fR.
.IP "\fBGetDescriptorNames\fR" 4
.IX Item "GetDescriptorNames"
.Vb 3
\&    @DescriptorNames = $AtomsCountDescriptors\->GetDescriptorNames();
\&    @DescriptorNames = MolecularDescriptors::AtomsCountDescriptors::
\&                       GetDescriptorNames();
.Ve
.Sp
Returns all available descriptor names as an array.
.IP "\fBStringifyAtomsCountDescriptors\fR" 4
.IX Item "StringifyAtomsCountDescriptors"
.Vb 1
\&    $String = $AtomsCountDescriptors\->StringifyAtomsCountDescriptors();
.Ve
.Sp
Returns a string containing information about \fIAtomsCountDescriptors\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.