Class IPAtomicLearningDescriptor
java.lang.Object
org.openscience.cdk.qsar.AbstractAtomicDescriptor
org.openscience.cdk.qsar.descriptors.atomic.IPAtomicLearningDescriptor
- All Implemented Interfaces:
IAtomicDescriptor
,IDescriptor
Deprecated.
This class returns the ionization potential of an atom containing lone
pair electrons. It is
based on a decision tree which is extracted from Weka(J48) from
experimental values. Up to now is only possible predict for
Cl,Br,I,N,P,O,S Atoms and they are not belong to
conjugated system or not adjacent to an double bond.
Name | Default | Description |
no parameters |
- Author:
- Miguel Rojas
- Dictionary pointer(s):
- ionizationPotential in the QSAR.sf.net Descriptors Dictionary [qsar-descriptors:ionizationPotential]
- Source code:
- main
- Belongs to CDK module:
- qsarionpot
- Created on:
- 2006-05-26
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Constructor Summary
ConstructorsConstructorDescriptionDeprecated.Constructor for the IPAtomicLearningDescriptor object. -
Method Summary
Modifier and TypeMethodDescriptioncalculate
(IAtom atom, IAtomContainer container) Deprecated.This method calculates the ionization potential of an atom.String[]
Deprecated.Returns an array of names for each descriptor value calculated.String[]
Deprecated.Gets the parameterNames attribute of the IPAtomicLearningDescriptor object.Object[]
Deprecated.Gets the parameters attribute of the IPAtomicLearningDescriptor object.getParameterType
(String name) Deprecated.Gets the parameterType attribute of the IPAtomicLearningDescriptor object.Deprecated.Gets the specification attribute of the IPAtomicLearningDescriptor objectvoid
initialise
(IChemObjectBuilder builder) Default implementation of initialise allows optional override.void
setParameters
(Object[] params) Deprecated.This descriptor does have any parameter.Methods inherited from class org.openscience.cdk.qsar.AbstractAtomicDescriptor
cacheDescriptorValue, getCachedDescriptorValue, isCachedAtomContainer
Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
Methods inherited from interface org.openscience.cdk.qsar.IDescriptor
initialise
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Constructor Details
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IPAtomicLearningDescriptor
public IPAtomicLearningDescriptor()Deprecated.Constructor for the IPAtomicLearningDescriptor object.
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Method Details
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getSpecification
Deprecated.Gets the specification attribute of the IPAtomicLearningDescriptor object- Returns:
- The specification value
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setParameters
Deprecated.This descriptor does have any parameter.- Parameters:
params
- An array of Object containing the parameters for this descriptor- Throws:
CDKException
- if invalid number of type of parameters are passed to it- See Also:
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getParameters
Deprecated.Gets the parameters attribute of the IPAtomicLearningDescriptor object.- Returns:
- The parameters value
- See Also:
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getDescriptorNames
Deprecated.Description copied from interface:IDescriptor
Returns an array of names for each descriptor value calculated. Many descriptors return multiple values. In general it is useful for the descriptor to indicate the names for each value. In many cases, these names can be as simple as X1, X2, ..., XN where X is a prefix and 1, 2, ..., N are the indices. On the other hand it is also possible to return other arbitrary names, which should be documented in the Javadocs for the descriptor (e.g., the CPSA descriptor). Note that by default if a descriptor returns a single value (such asALOGPDescriptor
the return array will have a single element- Returns:
- An array of descriptor names, equal in length to the number of descriptor calculated..
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calculate
Deprecated.This method calculates the ionization potential of an atom.- Parameters:
atom
- The IAtom to ionize.container
- Parameter is the IAtomContainer.- Returns:
- The ionization potential. Not possible the ionization.
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getParameterNames
Deprecated.Gets the parameterNames attribute of the IPAtomicLearningDescriptor object.- Returns:
- The parameterNames value
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getParameterType
Deprecated.Gets the parameterType attribute of the IPAtomicLearningDescriptor object.- Parameters:
name
- Description of the Parameter- Returns:
- An Object of class equal to that of the parameter being requested
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initialise
Default implementation of initialise allows optional override.- Specified by:
initialise
in interfaceIDescriptor
- Parameters:
builder
- chem object build
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