Class SubGraphExtractor


  • public class SubGraphExtractor
    extends java.lang.Object
    SubGraphExtractor Creates substructures by fragmentation and summarizes them.

    Copyright: Actelion Pharmaceuticals Ltd., Inc. All Rights Reserved This software is the proprietary information of Actelion Pharmaceuticals, Ltd. Use is subject to license terms.

    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)