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.

Source code:

master

Constructor Summary

Constructors

Constructor and Description
HuLuIndexTool()

Method Summary

Modifier and Type	Method and Description
static void	displayArray(double[] array) Lists a 1D array to the System console.
static void	displayArray(int[] array) Lists a 1D array to the System console.
static void	displayMatrix(double[][] matrix) Lists a 2D double matrix to the System console.
static void	displayMatrix(int[][] matrix) Lists a 2D int matrix to the System console.
static int[]	getAtomLayers(int[][] apspMatrix)
static double[]	getAtomWeights(IAtomContainer atomContainer)
static double	getEAIDNumber(IAtomContainer atomContainer) Calculates the extended adjacency matrix index.
static double[][]	getExtendedAdjacenyMatrix(IAtomContainer atomContainer)

Methods inherited from class java.lang.Object

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

Constructor Detail

HuLuIndexTool

public HuLuIndexTool()

Method Detail

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

getExtendedAdjacenyMatrix

public static double[][] getExtendedAdjacenyMatrix(IAtomContainer atomContainer)
                                            throws NoSuchAtomException

Throws:

NoSuchAtomException

getAtomWeights

public static double[] getAtomWeights(IAtomContainer atomContainer)
                               throws NoSuchAtomException

Throws:

NoSuchAtomException

getAtomLayers

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

displayMatrix

public static void displayMatrix(double[][] matrix)

Lists a 2D double matrix to the System console.

displayMatrix

public static void displayMatrix(int[][] matrix)

Lists a 2D int matrix to the System console.

displayArray

public static void displayArray(int[] array)

Lists a 1D array to the System console.

displayArray

public static void displayArray(double[] array)

Lists a 1D array to the System console.