Package org.openscience.cdk.graph.invariant

Class HuLuIndexTool

java.lang.Object

org.openscience.cdk.graph.invariant.HuLuIndexTool

public class HuLuIndexTool
extends Object

Collection of methods for the calculation of topological indices of a molecular graph as described in [Chang-Yu Hu and Lu Xu. J. Chem. Inf. Comput. Sci.. 1996. 36].

Author:

Mark Vine, John Mayfield

Constructor Summary

Constructors

Constructor	Description
HuLuIndexTool()

Method Summary

Modifier and Type	Method	Description
static int[]	getAtomLayers(int[][] apspMatrix)
static double	getEAIDNumber(IAtomContainer atomContainer)	Calculates the extended adjacency matrix index.
static double[][]	getExtendedAdjacencyMatrix(IAtomContainer mol)	Compute the extended adjacency matrix as described in [Chang-Yu Hu and Lu Xu. J. Chem. Inf. Comput. Sci.. 1996. 36].
static double	getSqrtRadii(IAtom atom)

Methods inherited from class java.lang.Object

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

Constructor Details

HuLuIndexTool

public HuLuIndexTool()

Method Details

getSqrtRadii

public static double getSqrtRadii(IAtom atom)

getExtendedAdjacencyMatrix

public static double[][] getExtendedAdjacencyMatrix(IAtomContainer mol)

Compute the extended adjacency matrix as described in [Chang-Yu Hu and Lu Xu. J. Chem. Inf. Comput. Sci.. 1996. 36].

Parameters:

mol - the molecule

Returns:

extended adjacency matrix

getAtomLayers

public static int[] getAtomLayers(int[][] apspMatrix)

getEAIDNumber

public static double getEAIDNumber(IAtomContainer atomContainer)
                            throws NoSuchAtomException,
BadMatrixFormatException,
IndexOutOfBoundsException

Calculates the extended adjacency matrix index. An implementation of the algorithm published in [Chang-Yu Hu and Lu Xu. J. Chem. Inf. Comput. Sci.. 1996. 36].

Throws:

NoSuchAtomException

BadMatrixFormatException

IndexOutOfBoundsException

Keywords:

EAID number