org.openscience.cdk.fingerprint

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:

master

Belongs to CDK module:

fingerprint

Keywords:

fingerprint, similarity

Constructor Summary

Constructors

Constructor and Description
SimpleAtomCanonicalizer()

Method Summary

Modifier and Type	Method and Description
Collection<IAtom>	canonicalizeAtoms(IAtomContainer container)

Methods inherited from class java.lang.Object

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

Constructor Detail

SimpleAtomCanonicalizer

public SimpleAtomCanonicalizer()

Method Detail

canonicalizeAtoms

public Collection<IAtom> canonicalizeAtoms(IAtomContainer container)

Parameters:

container - the container

Returns:

canonicalized atoms