Class DescriptorHandlerReactionFP

    • Constructor Detail

      • DescriptorHandlerReactionFP

        public DescriptorHandlerReactionFP()
    • Method Detail

      • getVersion

        public java.lang.String getVersion()
      • createDescriptor

        public long[] createDescriptor​(Reaction rxn)
      • getReactionCenterSimilarity

        public float getReactionCenterSimilarity​(long[] o1,
                                                 long[] o2)
      • getPeripherySimilarity

        public float getPeripherySimilarity​(long[] o1,
                                            long[] o2)
      • getSimilarityTanimoto

        public static float getSimilarityTanimoto​(long[] index1,
                                                  long[] index2,
                                                  int i1,
                                                  int i2)
      • getThreadSafeCopy

        public DescriptorHandler<long[],​Reaction> getThreadSafeCopy()
        Returns:
        a deep copy for parallel computing.