Package org.openscience.cdk.smsd.tools

Class MolHandler

java.lang.Object

org.openscience.cdk.smsd.tools.MolHandler

@Deprecated
public class MolHandler
extends Object

Deprecated.

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

Class that handles molecules for MCS search.

Author:

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

Source code:

main

Belongs to CDK module:

smsd

Constructor Summary

Constructors

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

Method Summary

Modifier and Type	Method	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 Details

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 Details

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