Class IonizationPotentialTool

java.lang.Object
org.openscience.cdk.tools.IonizationPotentialTool

@Deprecated public class IonizationPotentialTool extends Object
Deprecated.
Results depend on the order of atoms in bonds, resolving this would require retraining the models which are not available.

This class contains the necessary information to predict ionization potential energy. It contains the models and the families classification. It is used as IPAtomicLearningDescriptor as the IPMolecularLearningDescriptor.

Author:
Miguel Rojas
See Also:
Belongs to CDK module:
ionpot
Created on:
2008-5-15
  • Constructor Details

    • IonizationPotentialTool

      public IonizationPotentialTool()
      Deprecated.
  • Method Details

    • predictIP

      public static double predictIP(IAtomContainer container, IAtom atom) throws CDKException
      Deprecated.
      Method which is predict the Ionization Potential from given atom.
      Parameters:
      container - The IAtomContainer where is contained the IAtom
      atom - The IAtom to prediction the IP
      Returns:
      The value in eV
      Throws:
      CDKException
    • predictIP

      public static double predictIP(IAtomContainer container, IBond bond) throws CDKException
      Deprecated.
      Method which is predict the Ionization Potential from given atom.
      Parameters:
      container - The IAtomContainer where is contained the IAtom
      bond - The IBond to prediction the IP
      Returns:
      The value in eV
      Throws:
      CDKException
    • getQSARs

      public static double[] getQSARs(IAtomContainer container, IAtom atom) throws CDKException
      Deprecated.
      Get the results of 7 qsar descriptors been applied. They are: Electronegativity, GasteigerMarsiliPartialCharges, GasteigerPEPEPartialCharges, Polarizability, StabilizationCharge, Number of Atom in resonance if the container in resonance is aromatic.
      Parameters:
      container - The IAtomContainer which contain the IAtom
      atom - The IAtom to calculate
      Returns:
      An Array containing the results
      Throws:
      CDKException
    • getQSARs

      public static double[] getQSARs(IAtomContainer container, IBond bond) throws CDKException
      Deprecated.
      Get the results of 7 qsar descriptors been applied. They are: Electronegativity, GasteigerMarsiliPartialCharges, GasteigerPEPEPartialCharges, Polarizability, StabilizationCharge, Number of Atom in resonance if the container in resonance is aromatic.
      Parameters:
      container - The IAtomContainer which contain the IAtom
      bond - The IBond to calculate
      Returns:
      An Array containing the results
      Throws:
      CDKException