AtomicDescriptors - AtomicDescriptors class
use AtomicDescriptors::AtomicDescriptors qw(:all);
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:
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:
Returns calculated atomic descriptor Value for specified Atom.
Returns calculated atomic descriptor values for all atoms as a hash with atom ID and atomic descriptor values as key/value pairs.
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.
Sets specified atomic descriptor Value for Atom and returns $AtomicDescriptors.
Copyright (C) 2023 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.