Class IPBondLearningDescriptor
- java.lang.Object
-
- org.openscience.cdk.qsar.AbstractBondDescriptor
-
- org.openscience.cdk.qsar.descriptors.bond.IPBondLearningDescriptor
-
- All Implemented Interfaces:
IBondDescriptor
,IDescriptor
@Deprecated public class IPBondLearningDescriptor extends AbstractBondDescriptor
Deprecated.This class returns the ionization potential of a Bond. It is based on a function which is extracted from Weka(J48) from experimental values (NIST data).Parameters for this descriptor: 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
-
-
Constructor Summary
Constructors Constructor Description IPBondLearningDescriptor()
Deprecated.Constructor for the IPBondLearningDescriptor object
-
Method Summary
All Methods Instance Methods Concrete Methods Deprecated Methods Modifier and Type Method Description DescriptorValue
calculate(IBond bond, IAtomContainer atomContainer)
Deprecated.This method calculates the ionization potential of a bond.String[]
getDescriptorNames()
Deprecated.Returns an array of names for each descriptor value calculated.String[]
getParameterNames()
Deprecated.Gets the parameterNames attribute of the IPBondLearningDescriptor object.Object[]
getParameters()
Deprecated.Gets the parameters attribute of the IPBondLearningDescriptor object.Object
getParameterType(String name)
Deprecated.Gets the parameterType attribute of the IPBondLearningDescriptor object.DescriptorSpecification
getSpecification()
Deprecated.Gets the specification attribute of the IPBondLearningDescriptor 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.AbstractBondDescriptor
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
-
-
-
-
Method Detail
-
getSpecification
public DescriptorSpecification getSpecification()
Deprecated.Gets the specification attribute of the IPBondLearningDescriptor object- Returns:
- The specification value
-
setParameters
public void setParameters(Object[] params) throws CDKException
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:
IDescriptor.getParameters()
-
getParameters
public Object[] getParameters()
Deprecated.Gets the parameters attribute of the IPBondLearningDescriptor object.- Returns:
- The parameters value
- See Also:
setParameters(java.lang.Object[])
-
getDescriptorNames
public String[] 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..
-
calculate
public DescriptorValue calculate(IBond bond, IAtomContainer atomContainer)
Deprecated.This method calculates the ionization potential of a bond.- Parameters:
atomContainer
- Parameter is the IAtomContainer.bond
- AIBond
for which this descriptor should be calculated- Returns:
- The ionization potential
-
getParameterNames
public String[] getParameterNames()
Deprecated.Gets the parameterNames attribute of the IPBondLearningDescriptor object.- Returns:
- The parameterNames value
-
getParameterType
public Object getParameterType(String name)
Deprecated.Gets the parameterType attribute of the IPBondLearningDescriptor object.- Parameters:
name
- Description of the Parameter- Returns:
- An Object of class equal to that of the parameter being requested
-
initialise
public void initialise(IChemObjectBuilder builder)
Default implementation of initialise allows optional override.- Specified by:
initialise
in interfaceIDescriptor
- Parameters:
builder
- chem object build
-
-