Package org.openscience.cdk.graph.invariant

Class MorganNumbersTools

java.lang.Object

org.openscience.cdk.graph.invariant.MorganNumbersTools

public class MorganNumbersTools
extends Object

Compute the extended connectivity values (Morgan Numbers) [Morgan, H.L.. J.Chem.Doc.. 1965. 5]. The tool does not produce the lexicographic smallest labelling on the graph and should not be used as a robust canonical labelling tool. To canonical label a graph please use InChINumbersTools or CanonicalLabeler. To determine equivalent classes of atoms please use HuLuIndexTool or one of the discrete refines available in the 'cdk-group' module.

Author:

shk3

See Also:

InChINumbersTools, CanonicalLabeler, HuLuIndexTool

Source code:

main

Belongs to CDK module:

standard

Keywords:

Morgan number

Created on:

2003-06-30

Constructor Summary

Constructors

Constructor	Description
MorganNumbersTools()

Method Summary

Modifier and Type	Method	Description
static long[]	getMorganNumbers(IAtomContainer molecule)	Makes an array containing the morgan numbers of the atoms of atomContainer.
static String[]	getMorganNumbersWithElementSymbol(IAtomContainer atomContainer)	Makes an array containing the morgan numbers+element symbol of the atoms of atomContainer.

Methods inherited from class java.lang.Object

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

Constructor Detail

MorganNumbersTools

public MorganNumbersTools()

Method Detail

getMorganNumbers

public static long[] getMorganNumbers(IAtomContainer molecule)

Makes an array containing the morgan numbers of the atoms of atomContainer. These number are the extended connectivity values and not the lexicographic smallest labelling on the graph.

Parameters:

molecule - the molecule to analyse.

Returns:

The morgan numbers value.

getMorganNumbersWithElementSymbol

public static String[] getMorganNumbersWithElementSymbol(IAtomContainer atomContainer)

Makes an array containing the morgan numbers+element symbol of the atoms of atomContainer. This method puts the element symbol before the morgan number, useful for finding out how many different rests are connected to an atom.

Parameters:

atomContainer - The atomContainer to analyse.

Returns:

The morgan numbers value.