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

        public ConformerSetGenerator​(boolean useFF)
      • ConformerSetGenerator

        public ConformerSetGenerator​(boolean useFF,
                                     long seed)