org.openscience.cdk.atomtype

Class EStateAtomTypeMatcher

java.lang.Object

org.openscience.cdk.atomtype.EStateAtomTypeMatcher

All Implemented Interfaces:

IAtomTypeMatcher

public class EStateAtomTypeMatcher
extends Object
implements IAtomTypeMatcher

Determines the EState atom types.

Author:

Todd Martin, nick

Source code:

master

Belongs to CDK module:

standard

Keywords:

atom type, E-state

Constructor Summary

Constructors

Constructor and Description
EStateAtomTypeMatcher()

Method Summary

Modifier and Type	Method and Description
IAtomType	findMatchingAtomType(IAtomContainer atomContainer, IAtom atom) Method that assigns an atom type to a given atom belonging to an atom container.
IAtomType[]	findMatchingAtomTypes(IAtomContainer atomContainer) Method that assigns atom types to atoms in the given atom container.
static boolean	inSameAromaticRing(IAtomContainer m, IAtom atom1, IAtom atom2, IRingSet rs)
void	setRingSet(IRingSet rs)

Methods inherited from class java.lang.Object

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

Constructor Detail

EStateAtomTypeMatcher

public EStateAtomTypeMatcher()

Method Detail

setRingSet

public void setRingSet(IRingSet rs)

findMatchingAtomTypes

public IAtomType[] findMatchingAtomTypes(IAtomContainer atomContainer)
                                  throws CDKException

Description copied from interface: IAtomTypeMatcher

Method that assigns atom types to atoms in the given atom container.

Specified by:

findMatchingAtomTypes in interface IAtomTypeMatcher

Parameters:

atomContainer - AtomContainer for which atom types are perceived

Returns:

The matching AtomType

Throws:

CDKException - when something went wrong with going through the AtomType's

findMatchingAtomType

public IAtomType findMatchingAtomType(IAtomContainer atomContainer,
                                      IAtom atom)

Description copied from interface: IAtomTypeMatcher

Method that assigns an atom type to a given atom belonging to an atom container.

Specified by:

findMatchingAtomType in interface IAtomTypeMatcher

Parameters:

atomContainer - AtomContainer of which the atom is part

atom - Atom for which a matching atom type is searched

Returns:

The matching AtomType

inSameAromaticRing

public static boolean inSameAromaticRing(IAtomContainer m,
                                         IAtom atom1,
                                         IAtom atom2,
                                         IRingSet rs)