Class CanonicalLabeler
java.lang.Object
org.openscience.cdk.graph.invariant.CanonicalLabeler
Deprecated.
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
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionvoid
canonLabel
(IAtomContainer atomContainer) Deprecated.Canonically label the fragment.
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Constructor Details
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CanonicalLabeler
public CanonicalLabeler()Deprecated.
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Method Details
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canonLabel
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
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Canon