Package org.openscience.cdk.smsd.algorithm.single

Class SingleMapping

java.lang.Object

org.openscience.cdk.smsd.algorithm.single.SingleMapping

@Deprecated
public class SingleMapping
extends Object

Deprecated.

This class is part of SMSD and either duplicates functionality elsewhere in the CDK or provides public access to internal implementation details. SMSD has been deprecated from the CDK with a newer, more recent version of SMSD is available at http://github.com/asad/smsd.

This class handles single atom mapping. Either query and/or target molecule with single atom is mapped by this class.

Author:

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

Source code:

main

Belongs to CDK module:

smsd

Constructor Summary

Constructors

Constructor	Description
SingleMapping()	Deprecated. Default

Method Summary

Modifier and Type	Method	Description
protected List<Map<IAtom,IAtom>>	getOverLaps(IAtomContainer source, IAtomContainer target, boolean removeHydrogen)	Deprecated. Returns single mapping solutions.
protected List<Map<IAtom,IAtom>>	getOverLaps(IQueryAtomContainer source, IAtomContainer target, boolean removeHydrogen)	Deprecated. Returns single mapping solutions.

Methods inherited from class java.lang.Object

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

Constructor Detail

SingleMapping

public SingleMapping()

Deprecated.

Default

Method Detail

getOverLaps

protected List<Map<IAtom,IAtom>> getOverLaps(IAtomContainer source,
                                                   IAtomContainer target,
                                                   boolean removeHydrogen)
                                            throws CDKException

Deprecated.

Returns single mapping solutions.

Parameters:

source -

target -

removeHydrogen -

Returns:

Mappings

Throws:

CDKException

getOverLaps

protected List<Map<IAtom,IAtom>> getOverLaps(IQueryAtomContainer source,
                                                   IAtomContainer target,
                                                   boolean removeHydrogen)
                                            throws CDKException

Deprecated.

Returns single mapping solutions.

Parameters:

source -

target -

removeHydrogen -

Returns:

Mappings

Throws:

CDKException