Package org.openscience.cdk.tools
Class AtomicProperties
java.lang.Object
org.openscience.cdk.tools.AtomicProperties
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 TypeMethodDescriptiondouble
getElectronegativity
(String symbol) static AtomicProperties
double
double
getNormalizedElectronegativity
(String symbol) double
getNormalizedMass
(String symbol) double
getNormalizedPolarizability
(String symbol) double
getNormalizedVdWVolume
(String symbol) double
getPolarizability
(String symbol) double
getVdWVolume
(String symbol)
-
Method Details
-
getVdWVolume
-
getNormalizedVdWVolume
-
getElectronegativity
-
getNormalizedElectronegativity
-
getPolarizability
-
getNormalizedPolarizability
-
getMass
-
getNormalizedMass
-
getInstance
- Throws:
IOException
-