Interface IPharmacophorePoint
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- All Known Implementing Classes:
AcceptorPoint
,AliphaticPoint
,AromRingPoint
,ChargePoint
,DonorPoint
,ExitVectorPoint
,SimplePharmacophorePoint
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 default void
applyTransformation(Transformation transform)
IPharmacophorePoint
copyPharmacophorePoint()
java.lang.String
encode()
Coordinates
getCenter()
int
getCenterID()
Coordinates
getDirectionality()
void
getDirectionalityDerivativeCartesian(double[] grad, double[] v, Coordinates di, double sim)
int
getFunctionalityIndex()
Coordinates
getRotatedDirectionality(double[][] m, double scaleFactor)
double
getSimilarity(IPharmacophorePoint pp)
default double
getVectorSimilarity(IPharmacophorePoint pp2)
default double
getVectorSimilarity(IPharmacophorePoint pp2, Coordinates directionalityMod)
void
setCenterID(int id)
void
setDirectionality(Coordinates directionality)
void
updateAtomIndeces(int[] map)
void
updateCoordinates(Coordinates[] coords)
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Method Detail
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getCenter
Coordinates getCenter()
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updateCoordinates
void updateCoordinates(Coordinates[] coords)
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getDirectionality
Coordinates getDirectionality()
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getRotatedDirectionality
Coordinates getRotatedDirectionality(double[][] m, double scaleFactor)
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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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setCenterID
void setCenterID(int id)
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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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applyTransformation
default void applyTransformation(Transformation transform)
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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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