use AtomTypes::UFFAtomTypes qw(:all);
UFFAtomTypes class provides the following methods:
new, AssignAtomTypes, GetAllPossibleUFFAtomTypes, GetAllPossibleUFFNonHydrogenAtomTypes, GetUFFAtomTypesData, StringifyUFFAtomTypes
The following functions are available:
GetAllPossibleUFFAtomTypes, GetAllPossibleUFFNonHydrogenAtomTypes, GetUFFAtomTypesData
UFFAtomTypes is derived from AtomTypes class which in turn is derived from ObjectProperty base class that provides methods not explicitly defined in UFFAtomTypes, AtomTypes or ObjectProperty classes using Perl's AUTOLOAD functionality. These methods are generated on-the-fly for a specified object property:
The data file UFFAomTypes.csv distributed with MayaChemTools release contains all possible UFF [ Ref 81-82 ] atom types.
Format of a Five-character mnemonic label used for UFF atom types:
Examples of UFF atom types:
Using specified UFFAtomTypes property names and values hash, new method creates a new object and returns a reference to newly created UFFAtomTypes object. By default, the following properties are initialized:
Assigns UFF atom types to all the atoms in a molecule and returns UFFAtomTypes.
Returns all possible UFF atom types corresponding to hydrogen and non-hydrogen atoms as an array reference.
Returns all possible UFF atom types corresponding to non-hydrogen atoms as an array reference.
Returns UFF atom types and associated data loaded from UFF data file as a reference to hash with the following hash data format:
Returns a string containing information about UFFAtomTypes object.
AtomTypes.pm, AtomicInvariantsAtomTypes.pm, DREIDINGAtomTypes.pm, EStateAtomTypes.pm, FunctionalClassAtomTypes.pm, MMFF94AtomTypes.pm, SLogPAtomTypes.pm, SYBYLAtomTypes.pm, TPSAAtomTypes.pm
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.