Interface IPharmacophorePoint
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- All Known Implementing Classes:
AcceptorPoint
,AromRingPoint
,ChargePoint
,DonorPoint
,ExitVectorPoint
public interface IPharmacophorePoint
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Nested Class Summary
Nested Classes Modifier and Type Interface Description static class
IPharmacophorePoint.Functionality
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Method Summary
All Methods Instance Methods Abstract Methods Default Methods Modifier and Type Method Description IPharmacophorePoint
copyPharmacophorePoint()
java.lang.String
encode()
Coordinates
getCenter()
int
getCenterID()
Coordinates
getDirectionality()
void
getDirectionalityDerivativeCartesian(double[] grad, double[] v, Coordinates di, double sim)
int
getFunctionalityIndex()
double
getSimilarity(IPharmacophorePoint pp)
default double
getVectorSimilarity(IPharmacophorePoint pp2)
default double
getVectorSimilarity(IPharmacophorePoint pp2, Coordinates directionalityMod)
void
setDirectionality(Coordinates directionality)
void
updateAtomIndeces(int[] map)
void
updateCoordinates(Conformer conf)
void
updateCoordinates(StereoMolecule mol)
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Method Detail
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getCenter
Coordinates getCenter()
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updateCoordinates
void updateCoordinates(StereoMolecule mol)
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updateCoordinates
void updateCoordinates(Conformer conf)
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getDirectionality
Coordinates getDirectionality()
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encode
java.lang.String encode()
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getSimilarity
double getSimilarity(IPharmacophorePoint pp)
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getCenterID
int getCenterID()
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setDirectionality
void setDirectionality(Coordinates directionality)
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updateAtomIndeces
void updateAtomIndeces(int[] map)
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copyPharmacophorePoint
IPharmacophorePoint copyPharmacophorePoint()
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getDirectionalityDerivativeCartesian
void getDirectionalityDerivativeCartesian(double[] grad, double[] v, Coordinates di, double sim)
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getFunctionalityIndex
int getFunctionalityIndex()
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getVectorSimilarity
default double getVectorSimilarity(IPharmacophorePoint pp2, Coordinates directionalityMod)
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getVectorSimilarity
default double getVectorSimilarity(IPharmacophorePoint pp2)
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