public class HBondDonorCountDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor
This descriptor uses no parameters.
This descriptor works properly with AtomContainers whose atoms contain either implicit or explicit hydrogen atoms. It does not work with atoms that contain neither implicit nor explicit hydrogens. Returns a single value named nHBDon.
Name | Default | Description |
no parameters |
Constructor and Description |
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HBondDonorCountDescriptor()
Constructor for the HBondDonorCountDescriptor object
|
Modifier and Type | Method and Description |
---|---|
DescriptorValue |
calculate(IAtomContainer atomContainer)
Calculates the number of H bond donors.
|
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 of the HBondDonorCountDescriptor.
|
Object[] |
getParameters()
Gets the parameters of the HBondDonorCountDescriptor instance.
|
Object |
getParameterType(String name)
Gets the parameterType of the HBondDonorCountDescriptor.
|
DescriptorSpecification |
getSpecification()
Gets the specification attribute of the HBondDonorCountDescriptor
object
|
void |
initialise(IChemObjectBuilder builder)
Default implementation of initialise allows optional override.
|
void |
setParameters(Object[] params)
Sets the parameter of this HBondDonorCountDescriptor instance.
|
clone
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
initialise
public HBondDonorCountDescriptor()
public DescriptorSpecification getSpecification()
getSpecification
in interface IDescriptor
public void setParameters(Object[] params) throws CDKException
setParameters
in interface IDescriptor
params
- this descriptor does not have any parametersCDKException
- Description of the ExceptionIDescriptor.getParameters()
public Object[] getParameters()
getParameters
in interface IDescriptor
IDescriptor.setParameters(java.lang.Object[])
public String[] getDescriptorNames()
IDescriptor
ALOGPDescriptor
the return array will have a single elementgetDescriptorNames
in interface IDescriptor
public DescriptorValue calculate(IAtomContainer atomContainer)
calculate
in interface IMolecularDescriptor
atomContainer
- AtomContainerpublic 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
objectpublic String[] getParameterNames()
getParameterNames
in interface IDescriptor
public Object getParameterType(String name)
getParameterType
in interface IDescriptor
name
- Description of the Parameterpublic void initialise(IChemObjectBuilder builder)
initialise
in interface IDescriptor
builder
- chem object buildCopyright © 2021. All rights reserved.