public class WHIMDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor
For each weighting scheme we can obtain
Though (Todeschini, R. and Gramatica, P.. Persepectives in Drug Discovery and Design. 1998. null) mentions that for planar molecules only 8 directional WHIM descriptors are required the current code will return all 11. The descriptor returns 17 values for a given weighting scheme, named as follows:
Name | Default | Description |
type | unity | Type of weighting as described above |
Constructor and Description |
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WHIMDescriptor() |
Modifier and Type | Method and Description |
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DescriptorValue |
calculate(IAtomContainer container)
Calculates 11 directional and 6 non-directional WHIM descriptors for.
|
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 WHIMDescriptor object.
|
Object[] |
getParameters()
Gets the parameters attribute of the WHIMDescriptor object.
|
Object |
getParameterType(String name)
Gets the parameterType attribute of the WHIMDescriptor object.
|
DescriptorSpecification |
getSpecification()
Returns a
IImplementationSpecification 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 WHIMDescriptor object.
|
clone
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
initialise
public DescriptorSpecification getSpecification()
IDescriptor
IImplementationSpecification
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 parameter values. The Object array should have a single element
which should be a String. The possible values of this String are: unity,
mass, volume, eneg, polarCDKException
- if the parameters are of the wrong typegetParameters()
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 String[] getParameterNames()
getParameterNames
in interface IDescriptor
public Object getParameterType(String name)
getParameterType
in interface IDescriptor
name
- Description of the Parameterpublic DescriptorValue calculate(IAtomContainer container)
calculate
in interface IMolecularDescriptor
container
- Parameter is the atom container.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
objectpublic void initialise(IChemObjectBuilder builder)
initialise
in interface IDescriptor
builder
- chem object buildCopyright © 2018. All Rights Reserved.