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NAME

MDLMolFileIO

SYNOPSIS

use MDLMolFileIO;

use 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:

MDLMolFileIO class is derived from FileIO class and uses its methods to support generic file related functionality.

METHODS

new

$NewMDLMolFileIO = new 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);
$MoleculeString = MDLMolFileIO::GenerateMoleculeString($Molecule);

Returns a MoleculeString in MDLMol format corresponding to Molecule

IsMDLMolFile

$Status = $MDLMolFileIO->IsMDLMolFile($FileName);
$Status = MDLMolFileIO::IsMDLMolFile($FileName);

Returns 1 or 0 based on whether FileName is a MDLMol file

ParseMoleculeString

$Molecule = $MDLMolFileIO->ParseMoleculeString($MoleculeString);
$Molecule = MDLMolFileIO::ParseMoleculeString($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

SEE ALSO

MoleculeFileIO.pm, SDFileIO.pm

COPYRIGHT

Copyright (C) 2004-2008 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.