ambit2.groupcontribution.descriptors

Interface ILocalDescriptor

All Known Implementing Classes:

LDAtomFormalCharge, LDAtomHeavyNeighbours, LDAtomHybridization, LDAtomSymbol, LDAtomValency, LDHNum

public interface ILocalDescriptor

Nested Class Summary

Nested Classes

Modifier and Type	Interface and Description
static class	ILocalDescriptor.Type

Method Summary

Modifier and Type	Method and Description
int	calcForAtom(org.openscience.cdk.interfaces.IAtom atom, org.openscience.cdk.interfaces.IAtomContainer mol)
Double	calcForAtoms(org.openscience.cdk.interfaces.IAtom[] atoms, org.openscience.cdk.interfaces.IAtomContainer mol)
String	getDesignation(int value)
String	getInfo()
String	getName()
String	getShortName()
ILocalDescriptor.Type	getType()
boolean	isUsed()
void	setIsUsed(boolean used)

Method Detail

calcForAtom

int calcForAtom(org.openscience.cdk.interfaces.IAtom atom,
                org.openscience.cdk.interfaces.IAtomContainer mol)

calcForAtoms

Double calcForAtoms(org.openscience.cdk.interfaces.IAtom[] atoms,
                    org.openscience.cdk.interfaces.IAtomContainer mol)

getDesignation

String getDesignation(int value)

getShortName

String getShortName()

getName

String getName()

getInfo

String getInfo()

getType

ILocalDescriptor.Type getType()

isUsed

boolean isUsed()

setIsUsed

void setIsUsed(boolean used)