Package org.openscience.cdk.structgen
Class VicinitySampler
java.lang.Object
org.openscience.cdk.structgen.VicinitySampler
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].
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionstatic 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.
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Constructor Details
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VicinitySampler
public VicinitySampler()
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Method Details
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sample
Choose any possible quadruple of the set of atoms in ac and establish all of the possible bonding schemes according to Faulon's equations.
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