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NAME

MolecularDescriptors - MolecularDescriptors class

SYNOPSIS

use MolecularDescriptors::MolecularDescriptors;

use MolecularDescriptors::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:: 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) 2024 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.