public class RDFProtonDescriptor_GHR extends AbstractAtomicDescriptor implements IAtomicDescriptor
Name | Default | Description |
checkAromaticity | false | True is the aromaticity has to be checked |
Constructor and Description |
---|
RDFProtonDescriptor_GHR()
Constructor for the RDFProtonDescriptor object
|
Modifier and Type | Method and Description |
---|---|
DescriptorValue |
calculate(IAtom atom,
IAtomContainer varAtomContainerSet)
Calculates the descriptor value for the given IAtom.
|
DescriptorValue |
calculate(IAtom atom,
IAtomContainer atomContainer,
IRingSet precalculatedringset) |
String[] |
getDescriptorNames()
Returns an array of names for each descriptor value calculated.
|
String[] |
getParameterNames()
Gets the parameterNames attribute of the RDFProtonDescriptor
object
|
Object[] |
getParameters()
Gets the parameters attribute of the RDFProtonDescriptor
object
|
Object |
getParameterType(String name)
Gets the parameterType attribute of the RDFProtonDescriptor
object
|
DescriptorSpecification |
getSpecification()
Gets the specification attribute of the RDFProtonDescriptor_GHR
object
|
void |
initialise(IChemObjectBuilder builder)
Default implementation of initialise allows optional override.
|
void |
setParameters(Object[] params)
Sets the parameters attribute of the RDFProtonDescriptor
object
|
cacheDescriptorValue, getCachedDescriptorValue, isCachedAtomContainer
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
initialise
public RDFProtonDescriptor_GHR()
public DescriptorSpecification getSpecification()
getSpecification
in interface IDescriptor
public void setParameters(Object[] params) throws CDKException
setParameters
in interface IDescriptor
params
- Parameters are the proton position and a boolean (true if you need to detect aromaticity)CDKException
- Possible ExceptionsIDescriptor.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(IAtom atom, IAtomContainer varAtomContainerSet)
IAtomicDescriptor
calculate
in interface IAtomicDescriptor
atom
- An IAtom
for which this descriptor should be
calculatedvarAtomContainerSet
- TODODescriptorValue
that contain the
calculated value as well as specification detailspublic DescriptorValue calculate(IAtom atom, IAtomContainer atomContainer, IRingSet precalculatedringset)
public 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.