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NAME

MolecularDescriptors - MolecularDescriptors class

SYNOPSIS

use MolecularDescriptors;

use MolecularDescriptors qw(:all);

DESCRIPTION

MolecularDescriptors base class used to derive all other molecular descriptors classes provides the following methods:

new, AddDescriptorNames, AddDescriptorValues, GetDescriptorNames, GetDescriptorNamesAndValues, GetDescriptorValueByName, GetDescriptorValues, IsDescriptorsGenerationSuccessful, SetDescriptorNames, SetDescriptorValues, SetMolecule, SetType

MolecularDescriptors class is derived from ObjectProperty base class which provides methods not explicitly defined in Fingerprints or ObjectProperty classes using Perl's AUTOLOAD functionality. These methods are generated on-the-fly for a specified object property:

METHODS

new

$NewMolecularDescriptors = new MolecularDescriptors(%NamesAndValues);

Using specified MolecularDescriptors property names and values hash, new method creates a new object and returns a reference to newly created MolecularDescriptors object. By default, following properties are initialized:

Molecule = '';
Type = '';

AddDescriptorNames

$MolecularDescriptors->AddDescriptorNames(@Name);

Adds specified descriptor Names to the list of available descriptor names and returns MolecularDescriptors.

AddDescriptorValues

$MolecularDescriptors->AddDescriptorValues(@Values);

Adds specified descriptor Values to the list of calculated descriptor values and returns MolecularDescriptors.

GetDescriptorNames

@Names = $MolecularDescriptors->GetDescriptorNames();

Returns an array containing all available descriptor names.

GetDescriptorNamesAndValues

%NamesAndValuesReturn = $MolecularDescriptors-> GetDescriptorNamesAndValues();

Returns a hash containing all available descriptor names and calculated values.

GetDescriptorValueByName

$Value = $MolecularDescriptors-> GetDescriptorValueByName($Name);

Returns calculated value for a specified descriptor name. A string None is returned for unknown descriptor names or for those descriptors whose values haven't been calculated.

GetDescriptorValues

@Values = $MolecularDescriptors->GetDescriptorValues();

Returns an array containing calculated descriptor values for all available descriptors. Unless CalculateDescriptorsValues method has been successfully invoked on a MolecularDescriptors object, value of each descriptor corresponds to string None.

IsDescriptorsGenerationSuccessful

$Status = $MolecularDescriptors-> IsDescriptorsGenerationSuccessful();

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 None which are set by CalculateDescriptorsValues method after successful completion of descriptors calculation.

SetDescriptorNames

$MolecularDescriptors->SetDescriptorNames(@Names);

Sets names of available descriptors to specified names and returns MolecularDescriptors.

SetDescriptorValues

$MolecularDescriptors->SetDescriptorValues(@Values);

Sets values of available descriptors to specified values and returns MolecularDescriptors.

SetMolecule

$MolecularDescriptors->SetMolecule($Molecule);

Sets molecule to use during calculation of molecular descriptors and returns MolecularDescriptors.

SetType

$MolecularDescriptors->SetType($Type);

Sets Type for MolecularDescriptors object and returns MolecularDescriptors.

AUTHOR

Manish Sud

SEE ALSO

MolecularDescriptorsGenerator.pm

COPYRIGHT

Copyright (C) 2004-2012 Manish Sud. All rights reserved.

This file is part of MayaChemTools.

MayaChemTools is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version.