org.openscience.cdk.atomtype

Interface IAtomTypeMatcher

All Known Implementing Classes:

CDKAtomTypeMatcher, EStateAtomTypeMatcher, MM2AtomTypeMatcher, MMFF94AtomTypeMatcher, StructGenMatcher, SybylAtomTypeMatcher

public interface IAtomTypeMatcher

Classes that implement this interface are atom type matchers. They find the most appropriate AtomType matching the given Atom in a given atom type list.

Author:

mfe4

See Also:

IAtomTypeGuesser

Source code:

master

Belongs to CDK module:

core

Created on:

2004-12-02

Method Summary

Methods

Modifier and Type	Method and Description
IAtomType	findMatchingAtomType(IAtomContainer container, IAtom atom) Method that assigns an atom type to a given atom belonging to an atom container.
IAtomType[]	findMatchingAtomTypes(IAtomContainer container) Method that assigns atom types to atoms in the given atom container.

Method Detail

findMatchingAtomType

IAtomType findMatchingAtomType(IAtomContainer container,
                             IAtom atom)
                               throws CDKException

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

Parameters:

container - AtomContainer of which the atom is part

atom - Atom for which a matching atom type is searched

Returns:

The matching AtomType

Throws:

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

findMatchingAtomTypes

IAtomType[] findMatchingAtomTypes(IAtomContainer container)
                                  throws CDKException

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

Parameters:

container - AtomContainer for which atom types are perceived

Returns:

The matching AtomType

Throws:

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