ambit2.descriptors.utils

Class TopologicalUtilities

java.lang.Object

ambit2.descriptors.utils.TopologicalUtilities

public class TopologicalUtilities
extends Object

Field Summary

Fields

Modifier and Type	Field and Description
static String	MP_ATOM_TOP_DEGREES

Constructor Summary

Constructors

Constructor and Description
TopologicalUtilities()

Method Summary

Modifier and Type	Method and Description
static double[]	AtomClusteringCoefficient(org.openscience.cdk.interfaces.IAtomContainer container)
static int[]	calcAtomTopDegrees(org.openscience.cdk.interfaces.IAtomContainer container)
static int[]	calcAtomTopDegrees(org.openscience.cdk.interfaces.IAtomContainer container, boolean ExlcudeExplicitH)
static double[]	ClosenessCentrality(org.openscience.cdk.interfaces.IAtomContainer container)
static double[]	D_t(org.openscience.cdk.interfaces.IAtomContainer container)
static int	DecimalAdjVector_A1(org.openscience.cdk.interfaces.IAtomContainer container)
static double[]	DecimalAdjVector_A10(org.openscience.cdk.interfaces.IAtomContainer container)
static int	DecimalAdjVector_A2(org.openscience.cdk.interfaces.IAtomContainer container)
static int	DecimalAdjVector_A3(org.openscience.cdk.interfaces.IAtomContainer container)
static int[]	DistanceDegreeVector(org.openscience.cdk.interfaces.IAtomContainer container)
static int[]	getAtomTopDegrees(org.openscience.cdk.interfaces.IAtomContainer container)
static double[]	getMadanChemicalDegree(org.openscience.cdk.interfaces.IAtomContainer container)
static double[]	getRelativeAtomicWeights(org.openscience.cdk.interfaces.IAtomContainer container)
static double	OverallDegreeOfClustering(org.openscience.cdk.interfaces.IAtomContainer container)
static int[]	SquareDistanceDegreeVector(org.openscience.cdk.interfaces.IAtomContainer container)

Methods inherited from class java.lang.Object

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

Field Detail

MP_ATOM_TOP_DEGREES

public static String MP_ATOM_TOP_DEGREES

Constructor Detail

TopologicalUtilities

public TopologicalUtilities()

Method Detail

calcAtomTopDegrees

public static int[] calcAtomTopDegrees(org.openscience.cdk.interfaces.IAtomContainer container)

calcAtomTopDegrees

public static int[] calcAtomTopDegrees(org.openscience.cdk.interfaces.IAtomContainer container,
                                       boolean ExlcudeExplicitH)

getAtomTopDegrees

public static int[] getAtomTopDegrees(org.openscience.cdk.interfaces.IAtomContainer container)

getMadanChemicalDegree

public static double[] getMadanChemicalDegree(org.openscience.cdk.interfaces.IAtomContainer container)
                                       throws IOException

Throws:

IOException

getRelativeAtomicWeights

public static double[] getRelativeAtomicWeights(org.openscience.cdk.interfaces.IAtomContainer container)
                                         throws IOException

Throws:

IOException

DecimalAdjVector_A10

public static double[] DecimalAdjVector_A10(org.openscience.cdk.interfaces.IAtomContainer container)

DecimalAdjVector_A1

public static int DecimalAdjVector_A1(org.openscience.cdk.interfaces.IAtomContainer container)

DecimalAdjVector_A2

public static int DecimalAdjVector_A2(org.openscience.cdk.interfaces.IAtomContainer container)

DecimalAdjVector_A3

public static int DecimalAdjVector_A3(org.openscience.cdk.interfaces.IAtomContainer container)

AtomClusteringCoefficient

public static double[] AtomClusteringCoefficient(org.openscience.cdk.interfaces.IAtomContainer container)

OverallDegreeOfClustering

public static double OverallDegreeOfClustering(org.openscience.cdk.interfaces.IAtomContainer container)

DistanceDegreeVector

public static int[] DistanceDegreeVector(org.openscience.cdk.interfaces.IAtomContainer container)

SquareDistanceDegreeVector

public static int[] SquareDistanceDegreeVector(org.openscience.cdk.interfaces.IAtomContainer container)

ClosenessCentrality

public static double[] ClosenessCentrality(org.openscience.cdk.interfaces.IAtomContainer container)

D_t

public static double[] D_t(org.openscience.cdk.interfaces.IAtomContainer container)