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:
Keywords:
Morgan number
Created on:
2003-06-30

  • Constructor Details

    • MorganNumbersTools

      public MorganNumbersTools()

  • Method Details

    • 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.