@TestClass(value="org.openscience.cdk.qsar.descriptors.molecular.ChiPathDescriptorTest") public class ChiPathDescriptor extends Object implements IMolecularDescriptor
Constructor and Description |
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ChiPathDescriptor() |
Modifier and Type | Method and Description |
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DescriptorValue |
calculate(IAtomContainer container)
Calculates the descriptor value for the given IAtomContainer.
|
String[] |
getDescriptorNames()
Returns an array of names for each descriptor value calculated.
|
IDescriptorResult |
getDescriptorResultType()
Returns the specific type of the DescriptorResult object.
|
String[] |
getParameterNames()
Returns the names of the parameters for this descriptor.
|
Object[] |
getParameters()
Returns the current parameter values.
|
Object |
getParameterType(String name)
Returns a class matching that of the parameter with the given name.
|
DescriptorSpecification |
getSpecification()
Returns a
Map which specifies which descriptor
is implemented by this class. |
void |
setParameters(Object[] params)
Sets the parameters for this descriptor.
|
@TestMethod(value="testGetSpecification") public DescriptorSpecification getSpecification()
IDescriptor
Map
which specifies which descriptor
is implemented by this class.
These fields are used in the map:
getSpecification
in interface IDescriptor
@TestMethod(value="testGetParameterNames") public String[] getParameterNames()
IDescriptor
getParameterNames
in interface IDescriptor
@TestMethod(value="testGetParameterType_String") public Object getParameterType(String name)
IDescriptor
getParameterType
in interface IDescriptor
name
- The name of the parameter whose type is requested@TestMethod(value="testSetParameters_arrayObject") public void setParameters(Object[] params) throws CDKException
IDescriptor
setParameters
in interface IDescriptor
params
- An array of Object containing the parameters for this descriptorCDKException
- if invalid number of type of parameters are passed to itIDescriptor.getParameters()
@TestMethod(value="testGetParameters") public Object[] getParameters()
IDescriptor
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 container)
IMolecularDescriptor
calculate
in interface IMolecularDescriptor
container
- An IAtomContainer
for which this descriptor
should be calculatedDescriptorValue
that contain the
calculated value as well as specification details@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