use FileIO::MDLMolFileIO qw(:all);
MDLMolFIleIO class provides the following methods:
new, GenerateMoleculeString, IsMDLMolFile, ParseMoleculeString, ReadMolecule, ReadMoleculeString, WriteMolecule
The following methods can also be used as functions:
GenerateMoleculeString, IsMDLMolFile, ParseMoleculeString
Data specific to MDLMolFileIO class not directly used by Molecule, Atom and Bond objects - data label/value pairs, atom SteroParity and so on - is associated to and retrieved from appropriate objects using following methods:
MDLMolFileIO class is derived from FileIO class and uses its methods to support generic file related functionality.
Using specified MDLMolFileIO property names and values hash, new method creates a new object and returns a reference to newly created MDLMolFileIO object.
Returns a MoleculeString in MDLMol format corresponding to Molecule.
Returns 1 or 0 based on whether FileName is a MDLMol file.
Parses MoleculeString and returns a Molecule object.
Reads data for the compound in a file using already opened FileHandle, creates, and returns a Molecule object.
Reads data for the compound in a file using already opened FileHandle and returns a MoleculeString corresponding to compound structure and other associated data.
Writes Molecule data to a file in MDLMol format and returns MDLMolFileIO.
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.