Class VicinitySampler

  • public class VicinitySampler
    extends Object
    The VicinitySampler is a generator of constitutional isomers. It needs to be provided with a starting constitution and it makes random moves in constitutional space from there. This generator was first suggested by Faulon [Faulon, J. L.. Journal of Chemical Information and Computer Sciences. 1996. 36].
    This class is affected by these bug(s):
    Source code:
    Belongs to CDK module:
    structure generator
    • Constructor Detail

      • VicinitySampler

        public VicinitySampler()
    • Method Detail

      • sample

        public static List<IAtomContainer> sample​(IAtomContainer ac)
        Choose any possible quadruple of the set of atoms in ac and establish all of the possible bonding schemes according to Faulon's equations.