org.openscience.cdk.structgen

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:

master

Belongs to CDK module:

structgen

Keywords:

structure generator

Constructor Summary

Constructors

Constructor and Description
VicinitySampler()

Method Summary

Modifier and Type	Method and Description
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.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

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.