public class AtomCountDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor
Name | Default | Description |
elementName | * | Symbol of the element we want to count |
Constructor and Description |
---|
AtomCountDescriptor()
Constructor for the AtomCountDescriptor object.
|
Modifier and Type | Method and Description |
---|---|
DescriptorValue |
calculate(IAtomContainer container)
This method calculate the number of atoms of a given type in an
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()
Gets the parameterNames attribute of the AtomCountDescriptor object.
|
Object[] |
getParameters()
Gets the parameters attribute of the AtomCountDescriptor object.
|
Object |
getParameterType(String name)
Gets the parameterType attribute of the AtomCountDescriptor object.
|
DescriptorSpecification |
getSpecification()
Returns a
Map which specifies which descriptor
is implemented by this class. |
void |
initialise(IChemObjectBuilder builder)
Default implementation of initialise allows optional override.
|
void |
setParameters(Object[] params)
Sets the parameters attribute of the AtomCountDescriptor object.
|
clone
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
initialise
public AtomCountDescriptor()
public DescriptorSpecification getSpecification()
Map
which specifies which descriptor
is implemented by this class.
These fields are used in the map:
getSpecification
in interface IDescriptor
public void setParameters(Object[] params) throws CDKException
setParameters
in interface IDescriptor
params
- The new parameters valueCDKException
- if the number of parameters is greater than 1
or else the parameter is not of type StringgetParameters()
public Object[] getParameters()
getParameters
in interface 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 container)
IAtomContainer
.calculate
in interface IMolecularDescriptor
container
- The atom container for which this descriptor is to be calculatedpublic 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 © 2022. All rights reserved.