Package org.openscience.cdk.tools

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:

• IPAtomicLearningDescriptor
• IPMolecularLearningDescriptor

Belongs to CDK module:

ionpot

Created on:

2008-5-15

Constructor Summary

Constructors

Constructor	Description
IonizationPotentialTool()	Deprecated.

Method Summary

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.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

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