public interface IAtomMapping
Modifier and Type | Method and Description |
---|---|
java.util.List<AtomAtomMapping> |
getAllAtomMapping()
Returns all plausible mappings between query and target molecules
Each map in the list has atom-atom equivalence of the mappings
between query and target molecule i.e.
|
java.lang.Double |
getEnergyScore(int Key)
Returns summation energy score of the disorder if the MCS is removed
from the target and query graph.
|
double |
getEuclideanDistance()
Returns Euclidean Distance between query and target molecule.
|
AtomAtomMapping |
getFirstAtomMapping()
Returns one of the best matches with atoms mapped.
|
java.lang.Integer |
getFragmentSize(int Key)
Returns number of fragment generated in the solution space,
if the MCS is removed from the target and query graph.
|
int |
getMappingCount()
Returns total mapping count between query and target molecules
Each map in the list has atom-atom equivalence of the mappings
between query and target molecule i.e.
|
java.lang.Integer |
getStereoScore(int Key)
Returns a number which denotes the quality of the mcs.
|
double |
getTanimotoSimilarity()
Returns Tanimoto similarity between query and target molecules
(Score is between 0-min and 1-max).
|
boolean |
isStereoMisMatch()
Returns true if mols have different stereo
chemistry else false if no stereo mismatch.
|
void |
setChemFilters(boolean stereoFilter,
boolean fragmentFilter,
boolean energyFilter)
initialize query and target molecules.
|
java.lang.String |
toString()
Convert to String
|
void setChemFilters(boolean stereoFilter, boolean fragmentFilter, boolean energyFilter)
stereoFilter
- set true to rank the solutions as per stereo matchesfragmentFilter
- set true to return matches with minimum fragmentsenergyFilter
- set true to return matches with minimum bond changes
based on the bond breaking energyjava.lang.Double getEnergyScore(int Key)
Key
- Index of the mapping solutionjava.lang.Integer getFragmentSize(int Key)
Key
- Index of the mapping solutionjava.lang.Integer getStereoScore(int Key)
Key
- Index of the mapping solutionjava.util.List<AtomAtomMapping> getAllAtomMapping()
AtomAtomMapping getFirstAtomMapping()
double getTanimotoSimilarity()
double getEuclideanDistance()
boolean isStereoMisMatch()
int getMappingCount()
java.lang.String toString()
toString
in class java.lang.Object