Class FragmentUtils

java.lang.Object
org.openscience.cdk.fragment.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.
Author:
Rajarshi Guha
Belongs to CDK module:
fragment
  • Constructor Details

    • FragmentUtils

      public FragmentUtils()
  • Method Details

    • 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.
      Parameters:
      atomContainer - The molecule to split
      bond - The bond to split at
      Returns:
      A list containing the two parts of the molecule
    • makeAtomContainer

      protected static IAtomContainer makeAtomContainer(IAtom atom, List<IBond> parts, IAtom excludedAtom)
    • traverse

      protected static List<IBond> traverse(IAtomContainer atomContainer, IAtom atom, List<IBond> bondList)