Interface IFragmenter

  • All Known Implementing Classes:
    ExhaustiveFragmenter, MurckoFragmenter

    public interface IFragmenter
    An interface for classes implementing fragmentation algorithms.
    Author:
    Rajarshi Guha
    Source code:
    main
    Belongs to CDK module:
    fragment
    Keywords:
    fragment
    • Method Detail

      • generateFragments

        void generateFragments​(IAtomContainer atomContainer)
                        throws CDKException
        Generate fragments for the input molecule.
        Parameters:
        atomContainer - The input molecule
        Throws:
        CDKException - if ring detection fails
      • getFragments

        String[] getFragments()
        Get the fragments generated as SMILES strings.
        Returns:
        a String[] of the fragments.
      • getFragmentsAsContainers

        IAtomContainer[] getFragmentsAsContainers()
        Get fragments generated as IAtomContainer objects.
        Returns:
        an IAtomContainer[] of fragments