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

Interface IPharmacophorePoint

All Known Implementing Classes:

AcceptorPoint, AromRingPoint, ChargePoint, DonorPoint, ExitVectorPoint

public interface IPharmacophorePoint

Nested Class Summary

Nested Classes

Modifier and Type	Interface	Description
static class	IPharmacophorePoint.Functionality

Method Summary

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)

Method Detail

getCenter

Coordinates getCenter()

updateCoordinates

void updateCoordinates(StereoMolecule mol)

updateCoordinates

void updateCoordinates(Conformer conf)

getDirectionality

Coordinates getDirectionality()

encode

java.lang.String encode()

getSimilarity

double getSimilarity(IPharmacophorePoint pp)

getCenterID

int getCenterID()

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()

getVectorSimilarity

default double getVectorSimilarity(IPharmacophorePoint pp2,
                                   Coordinates directionalityMod)

getVectorSimilarity

default double getVectorSimilarity(IPharmacophorePoint pp2)