Class MoleculeGraphs


  • @Deprecated
    public class MoleculeGraphs
    extends Object
    Deprecated.
    Utility class to create a molecule graph for use with JGraphT.
    Author:
    Ulrich Bauer <ulrich.bauer@alumni.tum.de>
    Source code:
    main
    Belongs to CDK module:
    standard
    • Method Detail

      • getMoleculeGraph

        public static org._3pq.jgrapht.graph.SimpleGraph getMoleculeGraph​(IAtomContainer molecule)
        Deprecated.
        Creates a molecule graph for use with jgrapht. Bond orders are not respected.
        Parameters:
        molecule - the specified molecule
        Returns:
        a graph representing the molecule