public class StereoFilter extends Sotter implements IChemicalFilter<java.lang.Double>
Modifier and Type | Method and Description |
---|---|
void |
addScore(int counter,
java.lang.Double score) |
void |
clearScores() |
static int |
convertBondOrder(org.openscience.cdk.interfaces.IBond bond)
Get bond order value as integer
|
static int |
convertBondStereo(org.openscience.cdk.interfaces.IBond bond)
Get stereo value as integer
|
void |
fillMap(java.util.Map<java.lang.Integer,java.lang.Double> stereoScoreMap) |
java.util.List<java.lang.Double> |
getScores() |
java.lang.Double |
sortResults(java.util.Map<java.lang.Integer,AtomAtomMapping> allStereoAtomMCS,
java.util.Map<java.lang.Integer,java.lang.Double> stereoScoreMap)
Calculates a score for each MCS, and sorts the results on that score,
returning the best.
|
sortMapByValueInAscendingOrder, sortMapByValueInDescendingOrder
public static int convertBondStereo(org.openscience.cdk.interfaces.IBond bond)
bond
- public static int convertBondOrder(org.openscience.cdk.interfaces.IBond bond)
bond
- public java.lang.Double sortResults(java.util.Map<java.lang.Integer,AtomAtomMapping> allStereoAtomMCS, java.util.Map<java.lang.Integer,java.lang.Double> stereoScoreMap) throws org.openscience.cdk.exception.CDKException
IChemicalFilter
sortResults
in interface IChemicalFilter<java.lang.Double>
org.openscience.cdk.exception.CDKException
public java.util.List<java.lang.Double> getScores()
getScores
in interface IChemicalFilter<java.lang.Double>
public void clearScores()
clearScores
in interface IChemicalFilter<java.lang.Double>
public void addScore(int counter, java.lang.Double score)
addScore
in interface IChemicalFilter<java.lang.Double>
counter
- score
- public void fillMap(java.util.Map<java.lang.Integer,java.lang.Double> stereoScoreMap)
fillMap
in interface IChemicalFilter<java.lang.Double>
stereoScoreMap
-