chemaxon.marvin.io.formats.mdl
Class MolImport

java.lang.Object
  chemaxon.marvin.io.MolImportModule
      chemaxon.marvin.io.formats.mdl.MolImport

All Implemented Interfaces:

StereoConstants

public class MolImport

extends MolImportModule

implements StereoConstants

Imports MDL Molfile, SDfile, RGfile, RDfile, Rxnfile and (ChemAxon) compressed molfile. In the Molfiles documentation, you can find details about import options.

Since:

Marvin 1.3

Version:

5.1, 07/30/2008

Author:

Peter Csizmadia, Szabolcs Csepregi, Erika Biro

Field Summary

Fields inherited from interface chemaxon.struc.StereoConstants

ATOMSTEREO_EITHER, ATOMSTEREO_MASK, ATOMSTEREO_NONE, ATOMSTEREO_SPECIFIC, CHIRALITY_MASK, CHIRALITY_R, CHIRALITY_S, CHIRALITYSUPPORT_ALL, CHIRALITYSUPPORT_NONE, CHIRALITYSUPPORT_SELECTED, CIS, CTUMASK, CTUNKNOWN, CTUNSPEC, DBS_ALL, DBS_MARKED, DBS_NONE, PARITY_EITHER, PARITY_EVEN, PARITY_MASK, PARITY_ODD, PARITY_UNSPEC, STGRP_ABS, STGRP_AND, STGRP_NONE, STGRP_OR, TRANS

Constructor Summary

MolImport()

Method Summary

Molecule	createMol() Creates a new target molecule object.
protected int	getMolfileVersion() Gets the molfile version.
void	initMolImport(MolInputStream is) Initializes the import module.
boolean	readMol(Molecule mol) Reads a molecule from MDL mol/sdf/rxn file.
void	setOptions(java.lang.String opts) Sets the import options.

Methods inherited from class chemaxon.marvin.io.MolImportModule

isDocumentImporter, readDocument

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

MolImport

public MolImport()

Method Detail

setOptions

public void setOptions(java.lang.String opts)

Sets the import options.

Overrides:

setOptions in class MolImportModule

Parameters:

opts - import options

initMolImport

public void initMolImport(MolInputStream is)
                   throws MolFormatException,
                          java.io.IOException

Initializes the import module.

Specified by:

initMolImport in class MolImportModule

Parameters:

is - the molecule input stream

Throws:

MolFormatException - if the file cannot be read because of a molecule file format related error

java.io.IOException - an I/O error occured while reading the file

readMol

public boolean readMol(Molecule mol)
                throws MolFormatException,
                       java.io.IOException

Reads a molecule from MDL mol/sdf/rxn file. All the nodes, edges, and properties are removed from mol before reading.

Specified by:

readMol in class MolImportModule

Parameters:

mol - the molecule object to read into

Returns:

true after successfully reading the molecule, false if no more molecule found

Throws:

MolFormatException - if the file is in bad format

java.io.IOException - in case of I/O error

createMol

public Molecule createMol()

Creates a new target molecule object.

Specified by:

createMol in class MolImportModule

Returns:

new Molecule, RgMolecule or RxnMolecule

Since:

Marvin 3.4, 05/08/2004

getMolfileVersion

protected int getMolfileVersion()

Gets the molfile version.

Returns:

2 or 3

Since:

Marvin 3.4.1, 07/16/2004