@TestClass(value="org.openscience.cdk.smsd.algorithm.vflib.VFlibTurboHandlerTest") public class VFlibSubStructureHandler extends AbstractSubGraph implements IMCSBase
org.openscience.cdk.smsd.algorithm.vflib.VFlibHandler
class
as it only reports first match and backtracks.
This class should only be used to report if a query
graph is a substructure of the target graph.Constructor and Description |
---|
VFlibSubStructureHandler()
Constructor for an extended VF Algorithm for the MCS search
|
Modifier and Type | Method and Description |
---|---|
List<Map<IAtom,IAtom>> |
getAllAtomMapping()
Returns all plausible mappings between query and target molecules.
|
List<Map<Integer,Integer>> |
getAllMapping()
Returns all plausible mappings between query and target molecules.
|
Map<IAtom,IAtom> |
getFirstAtomMapping()
Returns one of the best matches with atoms mapped.
|
Map<Integer,Integer> |
getFirstMapping()
Returns one of the best matches with atom indexes mapped.
|
boolean |
isBondMatchFlag() |
boolean |
isSubgraph(boolean shouldMatchBonds)
Initialise the Subgraph search algorithm.
|
void |
set(IQueryAtomContainer source,
IAtomContainer target)
Initialise the query and target molecule.
|
void |
set(MolHandler reactant,
MolHandler product)
Initialise the query and target molecule.
|
void |
setBondMatchFlag(boolean shouldMatchBonds) |
@TestMethod(value="setMCSAlgorithm") public VFlibSubStructureHandler()
@TestMethod(value="testSet_MolHandler_MolHandler") public void set(MolHandler reactant, MolHandler product)
@TestMethod(value="testSet_IQueryAtomContainer_MolHandler") public void set(IQueryAtomContainer source, IAtomContainer target)
@TestMethod(value="testGetAllAtomMapping") public List<Map<IAtom,IAtom>> getAllAtomMapping()
getAllAtomMapping
in interface IMCSBase
@TestMethod(value="testGetAllMapping") public List<Map<Integer,Integer>> getAllMapping()
getAllMapping
in interface IMCSBase
@TestMethod(value="testGetFirstAtomMapping") public Map<IAtom,IAtom> getFirstAtomMapping()
getFirstAtomMapping
in interface IMCSBase
@TestMethod(value="testGetFirstMapping") public Map<Integer,Integer> getFirstMapping()
getFirstMapping
in interface IMCSBase
public boolean isSubgraph(boolean shouldMatchBonds)
AbstractSubGraph
isSubgraph
in class AbstractSubGraph
public boolean isBondMatchFlag()
public void setBondMatchFlag(boolean shouldMatchBonds)
shouldMatchBonds
- the shouldMatchBonds to set