Class FragmentUtils

  • public class FragmentUtils
    extends Object
    Helper methods for fragmentation algorithms. Most of these methods are specific to the fragmentation algorithms in this package and so are protected. In general, these methods will not be used by the rest of the API or by other users of the library.
    Rajarshi Guha
    Belongs to CDK module:
    • Constructor Detail

      • FragmentUtils

        public FragmentUtils()
    • Method Detail

      • splitMolecule

        protected static List<IAtomContainer> splitMolecule​(IAtomContainer atomContainer,
                                                            IBond bond)
        Non destructively split a molecule into two parts at the specified bond. Note that if a ring bond is specified, the resultant list will contain teh opened ring twice.
        atomContainer - The molecule to split
        bond - The bond to split at
        A list containing the two parts of the molecule