Class ConformerSetGenerator


  • public class ConformerSetGenerator
    extends java.lang.Object
    • Constructor Detail

      • ConformerSetGenerator

        public ConformerSetGenerator​(int maxNrConfs,
                                     int strategy,
                                     boolean useFF,
                                     long seed)
      • ConformerSetGenerator

        public ConformerSetGenerator​(int maxConfs)
        STRATEGY_LIKELY_RANDOM was evaluated to be the best strategy for reproducing bioactive conformers (J.W. 05/19)
      • ConformerSetGenerator

        public ConformerSetGenerator()
      • ConformerSetGenerator

        public ConformerSetGenerator​(boolean useFF)
      • ConformerSetGenerator

        public ConformerSetGenerator​(boolean useFF,
                                     long seed)
    • Method Detail

      • setThreadMaster

        public void setThreadMaster​(ThreadMaster tm)
      • generateConformerSet

        public ConformerSet generateConformerSet​(StereoMolecule mol)
        Generates a set of distinct conformers of the canonical largest fragment of the passed molecule.
        Parameters:
        mol -
        Returns: