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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

## 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.

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