Constructor and Description |
---|
SingleMappingHandler(org.openscience.cdk.interfaces.IAtomContainer source,
org.openscience.cdk.interfaces.IAtomContainer target,
boolean shouldMatchRings) |
SingleMappingHandler(org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer source,
org.openscience.cdk.interfaces.IAtomContainer target) |
Modifier and Type | Method and Description |
---|---|
java.util.List<AtomAtomMapping> |
getAllAtomMapping()
Returns all plausible mappings between query and target molecules.
|
AtomAtomMapping |
getFirstAtomMapping()
Returns one of the best matches with atoms mapped.
|
public SingleMappingHandler(org.openscience.cdk.interfaces.IAtomContainer source, org.openscience.cdk.interfaces.IAtomContainer target, boolean shouldMatchRings)
source
- target
- shouldMatchRings
- public SingleMappingHandler(org.openscience.cdk.isomorphism.matchers.IQueryAtomContainer source, org.openscience.cdk.interfaces.IAtomContainer target)
source
- target
- public java.util.List<AtomAtomMapping> getAllAtomMapping()
getAllAtomMapping
in interface IResults
public AtomAtomMapping getFirstAtomMapping()
getFirstAtomMapping
in interface IResults