Class AtomTypeTools

java.lang.Object
org.openscience.cdk.tools.AtomTypeTools

public class AtomTypeTools extends Object
AtomTypeTools is a helper class for assigning atom types to an atom.
Author:
cho
Source code:
main
Belongs to CDK module:
extra
Created on:
2005-18-07
  • Field Details

  • Constructor Details

    • AtomTypeTools

      public AtomTypeTools()
      Constructor for the MMFF94AtomTypeMatcher object.
  • Method Details

    • assignAtomTypePropertiesToAtom

      public IRingSet assignAtomTypePropertiesToAtom(IAtomContainer molecule) throws Exception
      Throws:
      Exception
    • assignAtomTypePropertiesToAtom

      public IRingSet assignAtomTypePropertiesToAtom(IAtomContainer molecule, boolean aromaticity) throws Exception
      Method assigns certain properties to an atom. Necessary for the atom type matching Properties:
      • aromaticity)
      • ChemicalGroup (CDKChemicalRingGroupConstant)
      • SSSR
      • Ring/Group, ringSize, aromaticity
      • SphericalMatcher (HoSe Code)
      Parameters:
      aromaticity - boolean true/false true if aromaticity should be calculated
      Returns:
      sssrf ringSetofTheMolecule
      Throws:
      Exception - Description of the Exception