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author | deepakjadmin |
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date | Wed, 20 Jan 2016 09:23:18 -0500 |
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NAME MDLMolFileIO SYNOPSIS use FileIO::MDLMolFileIO; use FileIO::MDLMolFileIO qw(:all); DESCRIPTION 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: SetMDL<PropertyName> GetMDL<PropertyName>. MDLMolFileIO class is derived from *FileIO* class and uses its methods to support generic file related functionality. METHODS new $NewMDLMolFileIO = new FileIO::MDLMolFileIO(%NamesAndValues); Using specified *MDLMolFileIO* property names and values hash, new method creates a new object and returns a reference to newly created MDLMolFileIO object. GenerateMoleculeString $MoleculeString = $MDLMolFileIO->GenerateMoleculeString($Molecule); $MoleculeString = FileIO::MDLMolFileIO::GenerateMoleculeString($Molecule); Returns a MoleculeString in MDLMol format corresponding to *Molecule*. IsMDLMolFile $Status = $MDLMolFileIO->IsMDLMolFile($FileName); $Status = FileIO::MDLMolFileIO::IsMDLMolFile($FileName); Returns 1 or 0 based on whether *FileName* is a MDLMol file. ParseMoleculeString $Molecule = $MDLMolFileIO->ParseMoleculeString($MoleculeString); $Molecule = FileIO::MDLMolFileIO::ParseMoleculeString($MoleculeString); Parses *MoleculeString* and returns a Molecule object. ReadMolecule $Molecule = $MDLMolFileIO->ReadMolecule($FileHandle); Reads data for the compound in a file using already opened *FileHandle*, creates, and returns a Molecule object. ReadMoleculeString $MoleculeString = $MDLMolFileIO->ReadMoleculeString($FileHandle); Reads data for the compound in a file using already opened *FileHandle* and returns a MoleculeString corresponding to compound structure and other associated data. WriteMolecule $MDLMolFileIO->WriteMolecule($Molecule); Writes *Molecule* data to a file in MDLMol format and returns MDLMolFileIO. AUTHOR Manish Sud <msud@san.rr.com> SEE ALSO MoleculeFileIO.pm, SDFileIO.pm COPYRIGHT Copyright (C) 2015 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.