Class AdjacencyMatrix

  • All Implemented Interfaces:
    IGraphMatrix

    public class AdjacencyMatrix
    extends Object
    implements IGraphMatrix
    Calculator for a adjacency matrix representation of this AtomContainer. An adjacency 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 1, if the i-th and the j-th atom in the atomcontainer share a bond. Otherwise it is zero. See [Trinijastic, N., Chemical Graph Theory, 1992, CRC Press].
    Author:
    steinbeck
    Dictionary pointer(s):
    calculateAdjecencyMatrix in the Blue Obelisk Chemoinformatics Dictionary [blue-obelisk:calculateAdjecencyMatrix]
    Source code:
    main
    Belongs to CDK module:
    core
    Keywords:
    adjacency matrix
    Created on:
    2004-07-04
    • Constructor Detail

      • AdjacencyMatrix

        public AdjacencyMatrix()
    • Method Detail

      • getMatrix

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