@TestClass(value="org.openscience.cdk.qsar.descriptors.molecular.IPMolecularLearningDescriptorTest") public class IPMolecularLearningDescriptor extends Object implements IMolecularDescriptor
This descriptor uses these parameters:
Name | Default | Description |
addlp | true | If true lone pairs are added to the molecule |
IPAtomicHOSEDescriptor
,
IPBondLearningDescriptor
Constructor and Description |
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IPMolecularLearningDescriptor()
Constructor for the IPMolecularLearningDescriptor object
|
Modifier and Type | Method and Description |
---|---|
DescriptorValue |
calculate(IAtomContainer atomContainer)
It calculates the first ionization energy of a molecule.
|
DescriptorValue |
calculatePlus(IAtomContainer container)
It calculates the 1,2,..
|
String[] |
getDescriptorNames()
Returns an array of names for each descriptor value calculated.
|
IDescriptorResult |
getDescriptorResultType()
Returns the specific type of the DescriptorResult object.
|
String[] |
getParameterNames()
Gets the parameterNames attribute of the IPMolecularLearningDescriptor object
|
Object[] |
getParameters()
Gets the parameters attribute of the IPMolecularLearningDescriptor object
|
Object |
getParameterType(String name)
Gets the parameterType attribute of the IPMolecularLearningDescriptor object
|
DescriptorSpecification |
getSpecification()
Gets the specification attribute of the IPMolecularLearningDescriptor object
|
void |
setParameters(Object[] params)
Sets the parameters attribute of the IPMolecularLearningDescriptor object
|
public IPMolecularLearningDescriptor()
@TestMethod(value="testGetSpecification") public DescriptorSpecification getSpecification()
getSpecification
in interface IDescriptor
@TestMethod(value="testSetParameters_arrayObject") public void setParameters(Object[] params) throws CDKException
setParameters
in interface IDescriptor
params
- The new parameters valueCDKException
- Description of the ExceptionIDescriptor.getParameters()
@TestMethod(value="testGetParameters") public Object[] getParameters()
getParameters
in interface IDescriptor
IDescriptor.setParameters(java.lang.Object[])
@TestMethod(value="testNamesConsistency") public String[] getDescriptorNames()
IDescriptor
ALOGPDescriptor
the return array will have a single element
getDescriptorNames
in interface IDescriptor
@TestMethod(value="testCalculate_IAtomContainer") public DescriptorValue calculate(IAtomContainer atomContainer)
calculate
in interface IMolecularDescriptor
atomContainer
- AtomContainer@TestMethod(value="testIPDescriptor_2,testIPDescriptor_3") public DescriptorValue calculatePlus(IAtomContainer container) throws CDKException
container
- AtomContainerCDKException
- Possible Exceptions@TestMethod(value="testGetDescriptorResultType") public IDescriptorResult getDescriptorResultType()
DescriptorValue
object. Note that the same result
can be achieved by interrogating the DescriptorValue
object; this method
allows you to do the same thing, without actually calculating the descriptor.getDescriptorResultType
in interface IMolecularDescriptor
IDescriptorResult
interface indicating
the actual type of values returned by the descriptor in the DescriptorValue
object@TestMethod(value="testGetParameterNames") public String[] getParameterNames()
getParameterNames
in interface IDescriptor
@TestMethod(value="testGetParameterType_String") public Object getParameterType(String name)
getParameterType
in interface IDescriptor
name
- Description of the Parameter