Class CanonicalLabeler

java.lang.Object
org.openscience.cdk.graph.invariant.CanonicalLabeler

@Deprecated public class CanonicalLabeler extends Object
Deprecated.
this labeller uses slow data structures and has been replaced - Canon
Canonically labels an atom container implementing the algorithm published in David Weininger et al. [Weininger, David et. al.. Journal of Chemical Information and Computer Sciences. 1989. 29]. The Collections.sort() method uses a merge sort which is stable and runs in n log(n).
Author:
Oliver Horlacher <oliver.horlacher@therastrat.com>
Source code:
main
Belongs to CDK module:
standard
Keywords:
canonicalization
Created on:
2002-02-26
  • Constructor Details

    • CanonicalLabeler

      public CanonicalLabeler()
      Deprecated.
  • Method Details

    • canonLabel

      public void canonLabel(IAtomContainer atomContainer)
      Deprecated.
      Canonically label the fragment. The labels are set as atom property InvPair.CANONICAL_LABEL of type Integer, indicating the canonical order. This is an implementation of the algorithm published in David Weininger et.al. [Weininger, David et. al.. Journal of Chemical Information and Computer Sciences. 1989. 29].

      The Collections.sort() method uses a merge sort which is stable and runs in n log(n).

      It is assumed that a chemically valid AtomContainer is provided: this method does not check the correctness of the AtomContainer. Negative H counts will cause a NumberFormatException to be thrown.

      Parameters:
      atomContainer - The molecule to label