Package org.openscience.cdk.tools

Class 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 Detail

      • 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)