Package com.actelion.research.chem.phesa.pharmacophore.pp

Interface IPharmacophorePoint

All Known Implementing Classes:

AcceptorPoint, AliphaticPoint, AromRingPoint, ChargePoint, DonorPoint, ExitVectorPoint, SimplePharmacophorePoint

public interface IPharmacophorePoint

Nested Class Summary

Nested Classes

Modifier and Type	Interface	Description
static class	IPharmacophorePoint.Functionality

Method Summary

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)

Method Detail

getCenter

Coordinates getCenter()

updateCoordinates

void updateCoordinates(Coordinates[] coords)

getDirectionality

Coordinates getDirectionality()

getRotatedDirectionality

Coordinates getRotatedDirectionality(double[][] m,
                                     double scaleFactor)

encode

java.lang.String encode()

getSimilarity

double getSimilarity(IPharmacophorePoint pp)

getCenterID

int getCenterID()

setCenterID

void setCenterID(int id)

setDirectionality

void setDirectionality(Coordinates directionality)

updateAtomIndeces

void updateAtomIndeces(int[] map)

copyPharmacophorePoint

IPharmacophorePoint copyPharmacophorePoint()

getDirectionalityDerivativeCartesian

void getDirectionalityDerivativeCartesian(double[] grad,
                                          double[] v,
                                          Coordinates di,
                                          double sim)

getFunctionalityIndex

int getFunctionalityIndex()

applyTransformation

default void applyTransformation(Transformation transform)

getVectorSimilarity

default double getVectorSimilarity(IPharmacophorePoint pp2,
                                   Coordinates directionalityMod)

getVectorSimilarity

default double getVectorSimilarity(IPharmacophorePoint pp2)