org.openscience.cdk.smsd.tools

Class MolHandler

java.lang.Object

org.openscience.cdk.smsd.tools.MolHandler

Deprecated.

A more recent version of SMSD is available at http://github.com/asad/smsd

@Deprecated
public class MolHandler
extends Object

Class that handles molecules for MCS search.

Author:

Syed Asad Rahman <asad@ebi.ac.uk>

Source code:

master

Belongs to CDK module:

smsd

Constructor Summary

Constructors

Constructor and Description
MolHandler(IAtomContainer container, boolean removeHydrogen, boolean cleanMolecule) Deprecated. Creates a new instance of MolHandler
MolHandler(String molFile, boolean removeHydrogen, boolean cleanMolecule) Deprecated. Creates a new instance of MolHandler

Method Summary

Methods

Modifier and Type	Method and Description
IAtomContainer	getMolecule() Deprecated. Returns the modified container
boolean	getRemoveHydrogenFlag() Deprecated. Returns true if hydrogens were made implicit else return false

Methods inherited from class java.lang.Object

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

Constructor Detail

MolHandler

public MolHandler(String molFile,
          boolean removeHydrogen,
          boolean cleanMolecule)

Deprecated.

Creates a new instance of MolHandler

Parameters:

molFile - atomContainer file name

cleanMolecule -

removeHydrogen -

MolHandler

public MolHandler(IAtomContainer container,
          boolean removeHydrogen,
          boolean cleanMolecule)

Deprecated.

Creates a new instance of MolHandler

Parameters:

container - Molecule AtomContainer

cleanMolecule -

removeHydrogen -

Method Detail

getMolecule

public IAtomContainer getMolecule()

Deprecated.

Returns the modified container

Returns:

get processed / modified container

getRemoveHydrogenFlag

public boolean getRemoveHydrogenFlag()

Deprecated.

Returns true if hydrogens were made implicit else return false

Returns:

true if remove H else false