Package 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:
Source code:
main
Belongs to CDK module:
core
Created on:
2004-12-02

  • Method Details

    • 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