org.openscience.cdk.graph.invariant

Class CanonicalLabeler

java.lang.Object

org.openscience.cdk.graph.invariant.CanonicalLabeler

Deprecated.

this labeller uses slow data structures and has been replaced - Canon

@Deprecated
public class CanonicalLabeler
extends Object

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:

master

Belongs to CDK module:

standard

Keywords:

canonicalization

Created on:

2002-02-26

Constructor Summary

Constructors

Constructor and Description
CanonicalLabeler() Deprecated.

Method Summary

Modifier and Type	Method and Description
void	canonLabel(IAtomContainer atomContainer) Deprecated. Canonically label the fragment.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

CanonicalLabeler

public CanonicalLabeler()

Deprecated.

Method Detail

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