Package org.openscience.cdk.tools

Class AtomicProperties

java.lang.Object

org.openscience.cdk.tools.AtomicProperties

public class AtomicProperties
extends Object

Provides atomic property values for descriptor calculations. This class currently provides values for mass, van der Waals volume, electronegativity and polarizability.

Author:

Todd Martin

Source code:

main

Belongs to CDK module:

qsar

Method Summary

Modifier and Type	Method	Description
double	getElectronegativity(String symbol)
static AtomicProperties	getInstance()
double	getMass(String symbol)
double	getNormalizedElectronegativity(String symbol)
double	getNormalizedMass(String symbol)
double	getNormalizedPolarizability(String symbol)
double	getNormalizedVdWVolume(String symbol)
double	getPolarizability(String symbol)
double	getVdWVolume(String symbol)

Methods inherited from class java.lang.Object

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

Method Details

getVdWVolume

public double getVdWVolume(String symbol)

getNormalizedVdWVolume

public double getNormalizedVdWVolume(String symbol)

getElectronegativity

public double getElectronegativity(String symbol)

getNormalizedElectronegativity

public double getNormalizedElectronegativity(String symbol)

getPolarizability

public double getPolarizability(String symbol)

getNormalizedPolarizability

public double getNormalizedPolarizability(String symbol)

getMass

public double getMass(String symbol)

getNormalizedMass

public double getNormalizedMass(String symbol)

getInstance

public static AtomicProperties getInstance()
                                    throws IOException

Throws:

IOException