@TestClass(value="org.openscience.cdk.qsar.descriptors.molecular.MannholdLogPDescriptorTest") public class MannholdLogPDescriptor extends Object implements IMolecularDescriptor
Prediction of logP based on the number of carbon and hetero atoms. The implemented equation was proposed in .
Constructor and Description |
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MannholdLogPDescriptor() |
Modifier and Type | Method and Description |
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DescriptorValue |
calculate(IAtomContainer atomContainer)
Calculates the Mannhold LogP for an atom container.
|
String[] |
getDescriptorNames()
Returns an array of names for each descriptor value calculated.
|
IDescriptorResult |
getDescriptorResultType()
Returns a type of return value calculated by this descriptor.
|
String[] |
getParameterNames()
Gets the parameterNames attribute for this descriptor.
|
Object[] |
getParameters()
Gets the parameters attribute of the MannholdLogPDescriptor object.
|
Object |
getParameterType(String name)
Gets the parameterType attribute for a given parameter name.
|
DescriptorSpecification |
getSpecification()
Gets the specification attribute of the MannholdLogPDescriptor object.
|
void |
setParameters(Object[] params)
This
IDescriptor does not have any parameters. |
@TestMethod(value="testGetSpecification") public DescriptorSpecification getSpecification()
getSpecification
in interface IDescriptor
@TestMethod(value="testSetParameters_arrayObject") public void setParameters(Object[] params) throws CDKException
IDescriptor
does not have any parameters. If it had, this
would have been the method to set them.setParameters
in interface IDescriptor
params
- The new parameter valueCDKException
- Exception throw when invalid parameter values
are passedgetParameters()
@TestMethod(value="testGetParameters") public Object[] getParameters()
getParameters
in interface 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
- IAtomContainer
to calculate the
descriptor value for.DoubleResult
.@TestMethod(value="testGetDescriptorResultType") public IDescriptorResult getDescriptorResultType()
getDescriptorResultType
in interface IMolecularDescriptor
DoubleResult
.@TestMethod(value="testGetParameterNames") public String[] getParameterNames()
getParameterNames
in interface IDescriptor
@TestMethod(value="testGetParameterType_String") public Object getParameterType(String name)
getParameterType
in interface IDescriptor
name
- Name of the parameter for which the type is requested.