Class ConnectionMatrix

  • All Implemented Interfaces:
    IGraphMatrix

    public class ConnectionMatrix
    extends Object
    implements IGraphMatrix
    Calculator for a connection matrix representation of this AtomContainer. An adjacency matrix is a matrix of square NxN matrix, where N is the number of atoms in the AtomContainer. If the i-th and the j-th atom in the atomcontainer share a bond, the element i,j in the matrix is set to the bond order value. Otherwise it is zero. See [Trinijastic, N., Chemical Graph Theory, 1992, CRC Press].
    Author:
    steinbeck
    Dictionary pointer(s):
    calculateConnectivityMatrix in the Blue Obelisk Chemoinformatics Dictionary [blue-obelisk:calculateConnectivityMatrix]
    Source code:
    main
    Belongs to CDK module:
    standard
    Keywords:
    connection matrix
    Created on:
    2004-07-04
    • Constructor Detail

      • ConnectionMatrix

        public ConnectionMatrix()
    • Method Detail

      • getMatrix

        public static double[][] getMatrix​(IAtomContainer container)
        Returns the connection matrix representation of this AtomContainer.
        Parameters:
        container - The AtomContainer for which the matrix is calculated
        Returns:
        A connection matrix representing this AtomContainer