Class TopologicalMatrix

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

    • TopologicalMatrix

      public TopologicalMatrix()
  • Method Details

    • 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