Package org.openscience.cdk.fragment

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 Details

    • 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