@TestClass(value="org.openscience.cdk.qsar.descriptors.molecular.RuleOfFiveDescriptorTest") public class RuleOfFiveDescriptor extends Object implements IMolecularDescriptor
This descriptor uses these parameters:
Name | Default | Description |
checkAromaticity | false | True is the aromaticity has to be checked |
Constructor and Description |
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RuleOfFiveDescriptor()
Constructor for the RuleOfFiveDescriptor object.
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Modifier and Type | Method and Description |
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DescriptorValue |
calculate(IAtomContainer mol)
the method take a boolean checkAromaticity: if the boolean is true, it means that
aromaticity has to be checked.
|
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 RuleOfFiveDescriptor object.
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Object[] |
getParameters()
Gets the parameters attribute of the RuleOfFiveDescriptor object.
|
Object |
getParameterType(String name)
Gets the parameterType attribute of the RuleOfFiveDescriptor object.
|
DescriptorSpecification |
getSpecification()
Returns a
Map which specifies which descriptor
is implemented by this class. |
void |
setParameters(Object[] params)
Sets the parameters attribute of the RuleOfFiveDescriptor object.
|
public RuleOfFiveDescriptor()
@TestMethod(value="testGetSpecification") public DescriptorSpecification getSpecification()
Map
which specifies which descriptor
is implemented by this class.
These fields are used in the map:
getSpecification
in interface IDescriptor
@TestMethod(value="testSetParameters_arrayObject") public void setParameters(Object[] params) throws CDKException
setParameters
in interface IDescriptor
params
- Parameter is only one: a boolean.CDKException
- if more than 1 parameter or a non-Boolean parameter is specifiedgetParameters()
@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 mol)
calculate
in interface IMolecularDescriptor
mol
- AtomContainer for which this descriptor is to be calculated@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
- The name of the parameter. In this case it is 'checkAromaticity'.