Class VicinitySampler

java.lang.Object
org.openscience.cdk.structgen.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):
1632610
Source code:
main
Belongs to CDK module:
structgen
Keywords:
structure generator
  • Constructor Details

    • VicinitySampler

      public VicinitySampler()
  • Method Details

    • 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.