Class TopologicalMatrix

  • All Implemented Interfaces:
    IGraphMatrix

    public class TopologicalMatrix
    extends Object
    implements IGraphMatrix
    Calculator for a topological matrix representation of this AtomContainer. An topological matrix is a matrix of quare NxN matrix, where N is the number of atoms in the AtomContainer. The element i,j of the matrix is the distance between two atoms in a molecule.
    Author:
    federico
    Source code:
    main
    Belongs to CDK module:
    qsarmolecular
    • Constructor Detail

      • TopologicalMatrix

        public TopologicalMatrix()
    • Method Detail

      • getMatrix

        public static int[][] getMatrix​(IAtomContainer container)
        Returns the topological matrix for the given AtomContainer.
        Parameters:
        container - The AtomContainer for which the matrix is calculated
        Returns:
        A topological matrix representating this AtomContainer