public class OxygenAtomCountDescriptor extends Object implements ISubstanceDescriptor
Constructor and Description |
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OxygenAtomCountDescriptor() |
Modifier and Type | Method and Description |
---|---|
DescriptorValue |
calculate(ISubstance substance)
Calculates the descriptor value for the given
ISubstance . |
String[] |
getDescriptorNames()
Returns an array of names for each descriptor value calculated.
|
IDescriptorResult |
getDescriptorResultType()
Returns the specific type of the DescriptorResult object.
|
String[] |
getParameterNames()
Returns the names of the parameters for this descriptor.
|
Object[] |
getParameters()
Returns the current parameter values.
|
Object |
getParameterType(String substance)
Returns a class matching that of the parameter with the given name.
|
DescriptorSpecification |
getSpecification()
Returns a
IImplementationSpecification which specifies which descriptor
is implemented by this class. |
void |
initialise(IChemObjectBuilder builder)
Initialise the descriptor with the specified chem object builder.
|
void |
setParameters(Object[] parameters)
Sets the parameters for this descriptor.
|
public String[] getDescriptorNames()
ALOGPDescriptor
the return array will have a single elementgetDescriptorNames
in interface IDescriptor
public String[] getParameterNames()
getParameterNames
in interface IDescriptor
public Object getParameterType(String substance)
getParameterType
in interface IDescriptor
substance
- The name of the parameter whose type is requestedpublic Object[] getParameters()
getParameters
in interface IDescriptor
IDescriptor.setParameters(java.lang.Object[])
public DescriptorSpecification getSpecification()
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[] parameters) throws CDKException
setParameters
in interface IDescriptor
parameters
- An array of Object containing the parameters for this descriptorCDKException
- if invalid number of type of parameters are passed to itIDescriptor.getParameters()
public DescriptorValue calculate(ISubstance substance)
ISubstance
.calculate
in interface ISubstanceDescriptor
substance
- An ISubstance
for which this descriptor
should be calculatedDescriptorValue
that contain the
calculated value as well as specification detailspublic 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.
Additionally, the length indicated by the result type must match the actual
length of a descriptor calculated with the current parameters. Typically, the
length of array result types vary with the values of the parameters. See
IDescriptor
for more details.
getDescriptorResultType
in interface ISubstanceDescriptor
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 builder to use with this descriptorCopyright © 2017. All Rights Reserved.