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 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