Class AtomContainerPermutor

    • Field Detail

      • atomContainer

        protected final IAtomContainer atomContainer
        The atom container that is permuted at each step.
    • Constructor Detail

      • AtomContainerPermutor

        public AtomContainerPermutor​(int size,
                                     IAtomContainer atomContainer)
        Start the permutor off with an initial atom container, and the size of the permutation.
        Parameters:
        atomContainer -
    • Method Detail

      • containerFromPermutation

        public abstract IAtomContainer containerFromPermutation​(int[] permutation)
        Convert a permutation (expressed as a list of numbers) into a permuted atom container. This will differ depending on the desired effect of the permutation (atoms or bonds, for example).
        Returns:
        the atom container corresponding to this permutation
      • randomNext

        public IAtomContainer randomNext()
        Get a new container, but randomly skip forwards in the list of possible permutations to generate it.
        Returns:
        a random next permuted atom container