Package org.openscience.cdk.structgen
Class VicinitySampler
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- org.openscience.cdk.structgen.VicinitySampler
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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].
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Constructor Summary
Constructors Constructor Description VicinitySampler()
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Method Summary
All Methods Static Methods Concrete Methods Modifier and Type Method 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.
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Method Detail
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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.
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