Class 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:
    IPAtomicLearningDescriptor, IPMolecularLearningDescriptor
    Belongs to CDK module:
    ionpot
    Created on:
    2008-5-15
    • Constructor Detail

      • IonizationPotentialTool

        public IonizationPotentialTool()
        Deprecated.
    • Method Detail

      • 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