Package org.openscience.cdk.tools
Class IonizationPotentialTool
- java.lang.Object
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- org.openscience.cdk.tools.IonizationPotentialTool
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@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
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Constructor Summary
Constructors Constructor Description IonizationPotentialTool()
Deprecated.
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Method Summary
All Methods Static Methods Concrete Methods Deprecated Methods Modifier and Type Method Description static double[]
getQSARs(IAtomContainer container, IAtom atom)
Deprecated.Get the results of 7 qsar descriptors been applied.static double[]
getQSARs(IAtomContainer container, IBond bond)
Deprecated.Get the results of 7 qsar descriptors been applied.static double
predictIP(IAtomContainer container, IAtom atom)
Deprecated.Method which is predict the Ionization Potential from given atom.static double
predictIP(IAtomContainer container, IBond bond)
Deprecated.Method which is predict the Ionization Potential from given atom.
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Method Detail
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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 IAtomatom
- The IAtom to prediction the IP- Returns:
- The value in eV
- Throws:
CDKException
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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 IAtombond
- The IBond to prediction the IP- Returns:
- The value in eV
- Throws:
CDKException
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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 IAtomatom
- The IAtom to calculate- Returns:
- An Array containing the results
- Throws:
CDKException
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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 IAtombond
- The IBond to calculate- Returns:
- An Array containing the results
- Throws:
CDKException
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