Class MoleculeGraphs

java.lang.Object
org.openscience.cdk.graph.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 Details

    • 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