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

Class PharmacophoreCalculator

java.lang.Object

com.actelion.research.chem.phesa.pharmacophore.PharmacophoreCalculator

public class PharmacophoreCalculator
extends java.lang.Object

Field Summary

Fields

Modifier and Type	Field	Description
static int	ACCEPTOR_ID
static int	AROM_ID
static int	AROM_RING_ID
static int	CHARGE_NEG_ID
static int	CHARGE_POS_ID
static int	DONOR_ID
static int	EXIT_VECTOR_ID
static int	LIPO_ID
static int	MAX_ID

Method Summary

Modifier and Type	Method	Description
static java.util.List<IPharmacophorePoint>	getPharmacophorePoints(StereoMolecule mol)
static boolean	isAcceptor(StereoMolecule mol, int a)
static boolean	isDonorHeavyAtom(StereoMolecule mol, int d)
static boolean	isDonorHydrogen(StereoMolecule mol, int h)

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Field Detail

ACCEPTOR_ID

public static final int ACCEPTOR_ID

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Constant Field Values

DONOR_ID

public static final int DONOR_ID

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Constant Field Values

CHARGE_NEG_ID

public static final int CHARGE_NEG_ID

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Constant Field Values

CHARGE_POS_ID

public static final int CHARGE_POS_ID

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Constant Field Values

AROM_ID

public static final int AROM_ID

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Constant Field Values

LIPO_ID

public static final int LIPO_ID

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Constant Field Values

AROM_RING_ID

public static final int AROM_RING_ID

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Constant Field Values

EXIT_VECTOR_ID

public static final int EXIT_VECTOR_ID

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Constant Field Values

MAX_ID

public static final int MAX_ID

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Constant Field Values

Method Detail

getPharmacophorePoints

public static java.util.List<IPharmacophorePoint> getPharmacophorePoints(StereoMolecule mol)

isAcceptor

public static boolean isAcceptor(StereoMolecule mol,
                                 int a)

isDonorHydrogen

public static boolean isDonorHydrogen(StereoMolecule mol,
                                      int h)

isDonorHeavyAtom

public static boolean isDonorHeavyAtom(StereoMolecule mol,
                                       int d)