public class SimpleAtomCanonicalizer extends Object
This code returns a sorted set of atoms for a container according to its symbol and hybridization states. This will aid in finding a deterministic path rather than Stochastic one.
Constructor and Description |
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SimpleAtomCanonicalizer() |
public Collection<IAtom> canonicalizeAtoms(IAtomContainer container)
container
- the containerCopyright © 2017. All Rights Reserved.