org.openscience.cdk.smsd.algorithm.vflib.map

Class VFMCSMapper

java.lang.Object

org.openscience.cdk.smsd.algorithm.vflib.map.VFMCSMapper

All Implemented Interfaces:

IMapper

@TestClass(value="org.openscience.cdk.smsd.algorithm.vflib.VFLibTest")
public class VFMCSMapper
extends Object
implements IMapper

This class finds MCS between query and target molecules using VF2 algorithm.

Author:

Syed Asad Rahman

Constructor Summary

Constructors

Constructor and Description
VFMCSMapper(IAtomContainer queryMolecule, boolean bondMatcher)
VFMCSMapper(IQuery query)

Method Summary

Methods

Modifier and Type	Method and Description
int	countMaps(IAtomContainer target) Returns solution map count.
int	countMaps(TargetProperties targetMolecule) Returns solution map count.
Map<INode,IAtom>	getFirstMap(IAtomContainer target) Returns first solution map.
Map<INode,IAtom>	getFirstMap(TargetProperties targetMolecule) Returns first solution map.
List<Map<INode,IAtom>>	getMaps(IAtomContainer target) Returns all solution map.
List<Map<INode,IAtom>>	getMaps(TargetProperties targetMolecule) Returns all solution map.
boolean	hasMap(IAtomContainer targetMolecule) checks if a map exits for a molecule.
boolean	hasMap(TargetProperties targetMolecule) checks if a map exits for a molecule.
static boolean	isTimeOut()

Methods inherited from class java.lang.Object

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

Constructor Detail

VFMCSMapper

public VFMCSMapper(IQuery query)

Parameters:

query -

VFMCSMapper

public VFMCSMapper(IAtomContainer queryMolecule,
           boolean bondMatcher)

Parameters:

queryMolecule -

bondMatcher -

Method Detail

hasMap

public boolean hasMap(IAtomContainer targetMolecule)

checks if a map exits for a molecule.

Specified by:

hasMap in interface IMapper

Parameters:

targetMolecule - targetMolecule graph

Returns:

true/false.

getMaps

public List<Map<INode,IAtom>> getMaps(IAtomContainer target)

Returns all solution map.

Specified by:

getMaps in interface IMapper

Parameters:

target - molecule.

Returns:

get maps.

getFirstMap

public Map<INode,IAtom> getFirstMap(IAtomContainer target)

Returns first solution map.

Specified by:

getFirstMap in interface IMapper

Parameters:

target -

Returns:

get first map.

countMaps

public int countMaps(IAtomContainer target)

Returns solution map count.

Specified by:

countMaps in interface IMapper

Parameters:

target - target molecule.

Returns:

map count.

hasMap

public boolean hasMap(TargetProperties targetMolecule)

checks if a map exits for a molecule.

Specified by:

hasMap in interface IMapper

Parameters:

targetMolecule - targetMolecule graph

Returns:

true/false.

getMaps

public List<Map<INode,IAtom>> getMaps(TargetProperties targetMolecule)

Returns all solution map.

Specified by:

getMaps in interface IMapper

Parameters:

targetMolecule -

Returns:

get maps.

getFirstMap

public Map<INode,IAtom> getFirstMap(TargetProperties targetMolecule)

Returns first solution map.

Specified by:

getFirstMap in interface IMapper

Parameters:

targetMolecule -

Returns:

get first map.

countMaps

public int countMaps(TargetProperties targetMolecule)

Returns solution map count.

Specified by:

countMaps in interface IMapper

Parameters:

targetMolecule -

Returns:

map count.

isTimeOut

public static boolean isTimeOut()