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:
main
Belongs to CDK module:
standard
Keywords:
atom type, E-state
  • Constructor Details

    • EStateAtomTypeMatcher

      public EStateAtomTypeMatcher()
  • Method Details

    • 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)