org.openscience.cdk.graph.matrix

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:

master

Belongs to CDK module:

qsarmolecular

Constructor Summary

Constructors

Constructor and Description
TopologicalMatrix()

Method Summary

Methods

Modifier and Type	Method and Description
static int[][]	getMatrix(IAtomContainer container) Returns the topological matrix for the given AtomContainer.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

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