@TestClass(value="org.openscience.cdk.smsd.algorithm.mcgregor.McGregorTest") public final class McGregor extends Object
The SMSD algorithm is described in this paper. please refer Rahman et.al. 2009 .
Constructor and Description |
---|
McGregor(IAtomContainer source,
IAtomContainer target,
List<List<Integer>> _mappings,
boolean shouldMatchBonds)
Constructor for the McGregor algorithm.
|
McGregor(IQueryAtomContainer source,
IAtomContainer target,
List<List<Integer>> _mappings)
Constructor for the McGregor algorithm.
|
Modifier and Type | Method and Description |
---|---|
List<List<Integer>> |
getMappings()
Returns computed mappings.
|
int |
getMCSSize()
Returns MCS size.
|
boolean |
isNewMatrix()
Checks if its a new Matrix.
|
void |
setNewMatrix(boolean newMatrix)
set a new Matrix.
|
void |
startMcGregorIteration(int largestMappingSize,
List<Integer> clique_vector,
List<Integer> comp_graph_nodes)
Start McGregor search and extend the mappings if possible.
|
void |
startMcGregorIteration(int largestMappingSize,
Map<Integer,Integer> present_Mapping)
Start McGregor search and extend the mappings if possible.
|
public McGregor(IAtomContainer source, IAtomContainer target, List<List<Integer>> _mappings, boolean shouldMatchBonds)
source
- target
- _mappings
- shouldMatchBonds
- public McGregor(IQueryAtomContainer source, IAtomContainer target, List<List<Integer>> _mappings)
source
- target
- _mappings
- public void startMcGregorIteration(int largestMappingSize, Map<Integer,Integer> present_Mapping) throws IOException
largestMappingSize
- present_Mapping
- IOException
public void startMcGregorIteration(int largestMappingSize, List<Integer> clique_vector, List<Integer> comp_graph_nodes) throws IOException
largestMappingSize
- clique_vector
- comp_graph_nodes
- IOException
public int getMCSSize()
public boolean isNewMatrix()
public void setNewMatrix(boolean newMatrix)
newMatrix
- the newMatrix to set