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.\" ========================================================================
.\"
.IX Title "MOLECULARDESCRIPTORS 1"
.TH MOLECULARDESCRIPTORS 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"
MolecularDescriptors \- MolecularDescriptors class
.SH "SYNOPSIS"
.IX Header "SYNOPSIS"
use MolecularDescriptors::MolecularDescriptors;
.PP
use MolecularDescriptors::MolecularDescriptors qw(:all);
.SH "DESCRIPTION"
.IX Header "DESCRIPTION"
\&\fBMolecularDescriptors\fR base class used to derive all other molecular descriptors classes provides the following methods:
.PP
new, AddDescriptorNames, AddDescriptorValues, GetDescriptorNames,
GetDescriptorNamesAndValues, GetDescriptorValueByName, GetDescriptorValues,
IsDescriptorsGenerationSuccessful, SetDescriptorNames, SetDescriptorValues,
SetMolecule, SetType
.PP
\&\fBMolecularDescriptors\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
\&    $NewMolecularDescriptors = new MolecularDescriptors::
\&                               MolecularDescriptors(%NamesAndValues);
.Ve
.Sp
Using specified \fIMolecularDescriptors\fR property names and values hash, \fBnew\fR method creates a new object
and returns a reference to newly created \fBMolecularDescriptors\fR object. By default, following properties are
initialized:
.Sp
.Vb 2
\&    Molecule = \*(Aq\*(Aq;
\&    Type = \*(Aq\*(Aq;
.Ve
.IP "\fBAddDescriptorNames\fR" 4
.IX Item "AddDescriptorNames"
.Vb 1
\&    $MolecularDescriptors\->AddDescriptorNames(@Name);
.Ve
.Sp
Adds specified descriptor \fINames\fR to the list of available descriptor names and returns
\&\fIMolecularDescriptors\fR.
.IP "\fBAddDescriptorValues\fR" 4
.IX Item "AddDescriptorValues"
.Vb 1
\&    $MolecularDescriptors\->AddDescriptorValues(@Values);
.Ve
.Sp
Adds specified descriptor \fIValues\fR to the list of calculated descriptor values and returns
\&\fIMolecularDescriptors\fR.
.IP "\fBGetDescriptorNames\fR" 4
.IX Item "GetDescriptorNames"
.Vb 1
\&    @Names = $MolecularDescriptors\->GetDescriptorNames();
.Ve
.Sp
Returns an array  containing all available descriptor names.
.IP "\fBGetDescriptorNamesAndValues\fR" 4
.IX Item "GetDescriptorNamesAndValues"
.Vb 2
\&    %NamesAndValuesReturn = $MolecularDescriptors\->
\&                              GetDescriptorNamesAndValues();
.Ve
.Sp
Returns a hash containing all available descriptor names and calculated values.
.IP "\fBGetDescriptorValueByName\fR" 4
.IX Item "GetDescriptorValueByName"
.Vb 2
\&    $Value = $MolecularDescriptors\->
\&                              GetDescriptorValueByName($Name);
.Ve
.Sp
Returns calculated value for a specified descriptor name. A string \fBNone\fR is returned for
unknown descriptor names or for those descriptors whose values haven't been calculated.
.IP "\fBGetDescriptorValues\fR" 4
.IX Item "GetDescriptorValues"
.Vb 1
\&    @Values = $MolecularDescriptors\->GetDescriptorValues();
.Ve
.Sp
Returns an array containing calculated descriptor values for all available descriptors.
Unless \fBCalculateDescriptorsValues\fR method has been successfully invoked on a
\&\fIMolecularDescriptors\fR object, value of each descriptor corresponds to string \fBNone\fR.
.IP "\fBIsDescriptorsGenerationSuccessful\fR" 4
.IX Item "IsDescriptorsGenerationSuccessful"
.Vb 2
\&    $Status = $MolecularDescriptors\->
\&                              IsDescriptorsGenerationSuccessful();
.Ve
.Sp
Returns 1 or 0 based on whether molecular descriptors generation was successful.
For a successful molecular descriptors calculation, all available descriptors must have
a values other than a string \fINone\fR which are set by \fBCalculateDescriptorsValues\fR
method after successful completion of descriptors calculation.
.IP "\fBSetDescriptorNames\fR" 4
.IX Item "SetDescriptorNames"
.Vb 1
\&    $MolecularDescriptors\->SetDescriptorNames(@Names);
.Ve
.Sp
Sets names of available descriptors to specified names and returns \fIMolecularDescriptors\fR.
.IP "\fBSetDescriptorValues\fR" 4
.IX Item "SetDescriptorValues"
.Vb 1
\&    $MolecularDescriptors\->SetDescriptorValues(@Values);
.Ve
.Sp
Sets values of available descriptors to specified values and returns \fIMolecularDescriptors\fR.
.IP "\fBSetMolecule\fR" 4
.IX Item "SetMolecule"
.Vb 1
\&    $MolecularDescriptors\->SetMolecule($Molecule);
.Ve
.Sp
Sets molecule to use during calculation of molecular descriptors and returns \fIMolecularDescriptors\fR.
.IP "\fBSetType\fR" 4
.IX Item "SetType"
.Vb 1
\&    $MolecularDescriptors\->SetType($Type);
.Ve
.Sp
Sets \fIType\fR for \fIMolecularDescriptors\fR object and returns \fIMolecularDescriptors\fR.
.SH "AUTHOR"
.IX Header "AUTHOR"
Manish Sud <[e-mail]>
.SH "SEE ALSO"
.IX Header "SEE ALSO"
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.