Class SimpleAtomCanonicalizer

java.lang.Object
org.openscience.cdk.fingerprint.SimpleAtomCanonicalizer

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.

Author:
Syed Asad Rahman (2012)
Source code:
main
Belongs to CDK module:
fingerprint
Keywords:
fingerprint, similarity
  • Constructor Details

    • SimpleAtomCanonicalizer

      public SimpleAtomCanonicalizer()
  • Method Details

    • canonicalizeAtoms

      public Collection<IAtom> canonicalizeAtoms(IAtomContainer container)
      Parameters:
      container - the container
      Returns:
      canonicalized atoms