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NAME

AtomicDescriptors - AtomicDescriptors class

SYNOPSIS

use AtomicDescriptors::AtomicDescriptors;

use AtomicDescriptors::AtomicDescriptors qw(:all);

DESCRIPTION

AtomicDescriptors base class used to derive all other atomic descriptors classes provides the following methods:

new, GetDescriptorValue, GetDescriptorValues, IsDescriptorsGenerationSuccessful, SetDescriptorValue

AtomicDescriptors 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

$NewAtomicDescriptors = new AtomicDescriptors::
                         AtomicDescriptors(%NamesAndValues);

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

Molecule = '';
Type = '';
IgnoreHydrogens = 0;

GetDescriptorValue

$Value = $AtomicDescriptors->GetDescriptorValue($Atom);

Returns calculated atomic descriptor Value for specified Atom.

GetDescriptorValues

%Values = $AtomicDescriptors->GetDescriptorValues();

Returns calculated atomic descriptor values for all atoms as a hash with atom ID and atomic descriptor values as key/value pairs.

IsDescriptorsGenerationSuccessful

$Status = $AtomicDescriptors-> IsDescriptorsGenerationSuccessful();

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 None.

SetDescriptorValue

$AtomicDescriptors->SetDescriptorValue($Atom, $Value);

Sets specified atomic descriptor Value for Atom and returns $AtomicDescriptors.

AUTHOR

Manish Sud

SEE ALSO

demo

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.