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package org.openscience.cdk.graph.matrix;

import org.openscience.cdk.graph.PathTools;
import org.openscience.cdk.interfaces.IAtomContainer;
import org.openscience.cdk.graph.matrix.AdjacencyMatrix;

 * 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

00017 public class TopologicalMatrix implements IGraphMatrix {
       * Returns the topological matrix for the given AtomContainer.
     * @param  container The AtomContainer for which the matrix is calculated
       * @return           A topological matrix representating this AtomContainer
00026       public static int[][] getMatrix(IAtomContainer container) {
                  int[][]conMat = AdjacencyMatrix.getMatrix(container);
                  int[][]TopolDistance = PathTools.computeFloydAPSP(conMat);
      return TopolDistance;

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