Package com.actelion.research.chem.interactionstatistics

Class InteractionAtomTypeCalculator

java.lang.Object

com.actelion.research.chem.interactionstatistics.InteractionAtomTypeCalculator

public class InteractionAtomTypeCalculator
extends java.lang.Object

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static class	InteractionAtomTypeCalculator.AtomFlagCount
static class	InteractionAtomTypeCalculator.AtomPropertyMask
static class	InteractionAtomTypeCalculator.AtomPropertyShift
static class	InteractionAtomTypeCalculator.FunctionalGroup

Constructor Summary

Constructors

Constructor	Description
InteractionAtomTypeCalculator()

Method Summary

Modifier and Type	Method	Description
static int	getAtomicNumber(int atomType)
static int	getAtomType(InteractionAtomTypeCalculator.FunctionalGroup fg, int atomicNo, boolean isAromatic, int hybridization, boolean isStabilized)
static int	getAtomType(StereoMolecule mol, int atom)
static int	getGenericAcceptor()
static int	getGenericDonor()
static int	getGenericNegCharge()
static int	getGenericPosCharge()
static java.lang.String	getString(int atomType)
static boolean	isAromatic(int atomType)
static boolean	isCarbonInteraction(int atomType)
static void	setInteractionTypes(Molecule3D mol)

Methods inherited from class java.lang.Object

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

Constructor Detail

InteractionAtomTypeCalculator

public InteractionAtomTypeCalculator()

Method Detail

getAtomType

public static int getAtomType(StereoMolecule mol,
                              int atom)

getAtomType

public static int getAtomType(InteractionAtomTypeCalculator.FunctionalGroup fg,
                              int atomicNo,
                              boolean isAromatic,
                              int hybridization,
                              boolean isStabilized)

getString

public static java.lang.String getString(int atomType)

getAtomicNumber

public static int getAtomicNumber(int atomType)

isCarbonInteraction

public static boolean isCarbonInteraction(int atomType)

isAromatic

public static boolean isAromatic(int atomType)

setInteractionTypes

public static void setInteractionTypes(Molecule3D mol)

getGenericDonor

public static int getGenericDonor()

getGenericAcceptor

public static int getGenericAcceptor()

getGenericPosCharge

public static int getGenericPosCharge()

getGenericNegCharge

public static int getGenericNegCharge()