@TestClass(value="org.openscience.cdk.qsar.descriptors.molecular.HBondAcceptorCountDescriptorTest") public class HBondAcceptorCountDescriptor extends Object implements IMolecularDescriptor
This descriptor uses these parameters:
Name | Default | Description |
checkAromaticity | false | true if the aromaticity has to be checked |
This descriptor works properly with AtomContainers whose atoms contain implicit hydrogens or explicit hydrogens.
Constructor and Description |
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HBondAcceptorCountDescriptor()
Constructor for the HBondAcceptorCountDescriptor object
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Modifier and Type | Method and Description |
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DescriptorValue |
calculate(IAtomContainer atomContainer)
Calculates the number of H bond acceptors.
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String[] |
getDescriptorNames()
Returns an array of names for each descriptor value calculated.
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IDescriptorResult |
getDescriptorResultType()
Returns the specific type of the DescriptorResult object.
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String[] |
getParameterNames()
Gets the parameterNames attribute of the HBondAcceptorCountDescriptor object.
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Object[] |
getParameters()
Gets the parameters attribute of the HBondAcceptorCountDescriptor object.
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Object |
getParameterType(String name)
Gets the parameterType attribute of the HBondAcceptorCountDescriptor object.
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DescriptorSpecification |
getSpecification()
Gets the specification attribute of the HBondAcceptorCountDescriptor object.
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void |
setParameters(Object[] params)
Sets the parameters attribute of the HBondAcceptorCountDescriptor object.
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public HBondAcceptorCountDescriptor()
@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
- a boolean true means that aromaticity has to be checkedCDKException
- 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="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