Class SubGraphExtractor


  • public class SubGraphExtractor
    extends java.lang.Object
    SubGraphExtractor Creates substructures by fragmentation and summarizes them. Created by korffmo1 on 17.02.16. 10.03.2017 Bug fix in isEnclosingRing() for multi-bridged ring systems.
    • Constructor Detail

      • SubGraphExtractor

        public SubGraphExtractor()
    • Method Detail

      • extract

        public java.util.List<SubGraphIndices> extract​(StereoMolecule molOrig)
        Delivers a list of indices that describes sub structures of the given molecule.
        Parameters:
        molOrig -
        Returns:
      • extractAliphaticRingsAndEndStandingAliphaticGroups

        public java.util.List<SubGraphIndices> extractAliphaticRingsAndEndStandingAliphaticGroups​(StereoMolecule molOrig)