CanonicalLabeler (cdk 2.9 API)

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 Summary

Constructors
Constructor Description

CanonicalLabeler()
Deprecated.

Method Summary

All Methods Instance Methods Concrete Methods Deprecated Methods
Modifier and Type	Method	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