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.\" ========================================================================
.\"
.IX Title "ATOMICDESCRIPTORS 1"
.TH ATOMICDESCRIPTORS 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"
AtomicDescriptors \- AtomicDescriptors class
.SH "SYNOPSIS"
.IX Header "SYNOPSIS"
use AtomicDescriptors::AtomicDescriptors;
.PP
use AtomicDescriptors::AtomicDescriptors qw(:all);
.SH "DESCRIPTION"
.IX Header "DESCRIPTION"
\&\fBAtomicDescriptors\fR base class used to derive all other atomic descriptors classes provides the following methods:
.PP
new, GetDescriptorValue, GetDescriptorValues,
IsDescriptorsGenerationSuccessful, SetDescriptorValue
.PP
\&\fBAtomicDescriptors\fR class is  derived from \fBObjectProperty\fR base class which provides methods not
explicitly defined in \fBFingerprints\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
.SS "\s-1METHODS\s0"
.IX Subsection "METHODS"
.IP "\fBnew\fR" 4
.IX Item "new"
.Vb 2
\&    $NewAtomicDescriptors = new AtomicDescriptors::
\&                            AtomicDescriptors(%NamesAndValues);
.Ve
.Sp
Using specified \fIAtomicDescriptors\fR property names and values hash, \fBnew\fR method creates a new object
and returns a reference to newly created \fBAtomicDescriptors\fR object. By default, following properties are
initialized:
.Sp
.Vb 3
\&    Molecule = \*(Aq\*(Aq;
\&    Type = \*(Aq\*(Aq;
\&    IgnoreHydrogens = 0;
.Ve
.IP "\fBGetDescriptorValue\fR" 4
.IX Item "GetDescriptorValue"
.Vb 1
\&    $Value = $AtomicDescriptors\->GetDescriptorValue($Atom);
.Ve
.Sp
Returns calculated atomic descriptor \fIValue\fR for specified \fIAtom\fR.
.IP "\fBGetDescriptorValues\fR" 4
.IX Item "GetDescriptorValues"
.Vb 1
\&    %Values = $AtomicDescriptors\->GetDescriptorValues();
.Ve
.Sp
Returns calculated atomic descriptor values for all atoms as a hash with atom \s-1ID\s0
and atomic descriptor values as key/value pairs.
.IP "\fBIsDescriptorsGenerationSuccessful\fR" 4
.IX Item "IsDescriptorsGenerationSuccessful"
.Vb 2
\&    $Status = $AtomicDescriptors\->
\&              IsDescriptorsGenerationSuccessful();
.Ve
.Sp
Returns 1 or 0 based on whether atomic desctiptors calculations was successful.
For a successful atomic descriptors calculation, all atoms must have a value of other
than a string \fINone\fR.
.IP "\fBSetDescriptorValue\fR" 4
.IX Item "SetDescriptorValue"
.Vb 1
\&    $AtomicDescriptors\->SetDescriptorValue($Atom, $Value);
.Ve
.Sp
Sets specified atomic descriptor \fIValue\fR for \fIAtom\fR and returns \fI\f(CI$AtomicDescriptors\fI\fR.
.SH "AUTHOR"
.IX Header "AUTHOR"
Manish Sud <[e-mail]>
.SH "SEE ALSO"
.IX Header "SEE ALSO"
demo
.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.