public class SmallRingDescriptor extends Object implements IMolecularDescriptor
Constructor and Description |
---|
SmallRingDescriptor() |
Modifier and Type | Method and Description |
---|---|
DescriptorValue |
calculate(IAtomContainer mol)
Performs the calculation: the graph will be analyzed and ring information will be determined and wrapped
up into descriptors.
|
String[] |
getDescriptorNames()
Returns the names of the descriptors made available by this class.
|
IDescriptorResult |
getDescriptorResultType()
Returns a placeholder with the descriptor size and type.
|
String[] |
getParameterNames()
Get parameters: empty, there are none.
|
Object[] |
getParameters()
Get parameters: returns empty array, there are none.
|
Object |
getParameterType(String name)
Parameter types: there aren't any.
|
DescriptorSpecification |
getSpecification()
Fetch descriptor specification.
|
void |
initialise(IChemObjectBuilder builder)
Initialise the descriptor with the specified chem object builder.
|
void |
setParameters(Object[] params)
Set parameters: ignored, there are none.
|
public void initialise(IChemObjectBuilder builder)
IDescriptor
initialise
in interface IDescriptor
builder
- chem object builder to use with this descriptorpublic DescriptorSpecification getSpecification()
getSpecification
in interface IDescriptor
public void setParameters(Object[] params) throws CDKException
setParameters
in interface IDescriptor
params
- An array of Object containing the parameters for this descriptorCDKException
- if invalid number of type of parameters are passed to itIDescriptor.getParameters()
public Object[] getParameters()
getParameters
in interface IDescriptor
IDescriptor.setParameters(java.lang.Object[])
public String[] getDescriptorNames()
getDescriptorNames
in interface IDescriptor
public IDescriptorResult getDescriptorResultType()
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
- The name of the parameter whose type is requestedpublic DescriptorValue calculate(IAtomContainer mol)
calculate
in interface IMolecularDescriptor
mol
- the atoms and bonds that make up the molecular objectCopyright © 2017. All Rights Reserved.