public class JPlogPDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor
Modifier and Type | Class and Description |
---|---|
protected class |
JPlogPDescriptor.JPlogPCalculator
The class that calculated the logP according to the JPlogP method described in:
Journal of Cheminformatics 2018 10:61 https://doi.org/10.1186/s13321-018-0316-5
This is lower level access and should normally be obtained through the descriptor above.
|
Modifier and Type | Field and Description |
---|---|
static Object[] |
WEIGHTS_CURR |
static Object[] |
WEIGHTS_PLANTE_2018 |
Constructor and Description |
---|
JPlogPDescriptor()
Default constructor which will setup the required coefficients to enable
a prediction
|
Modifier and Type | Method and Description |
---|---|
DescriptorValue |
calculate(IAtomContainer container)
Calculates the descriptor value for the given 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()
Returns the names of the parameters for this descriptor.
|
Object[] |
getParameters()
Returns the current parameter values.
|
Object |
getParameterType(String name)
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)
Default implementation of initialise allows optional override.
|
void |
setParameters(Object[] params)
Sets the parameters for this descriptor.
|
clone
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
initialise
public static final Object[] WEIGHTS_CURR
public static final Object[] WEIGHTS_PLANTE_2018
public JPlogPDescriptor()
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 String[] getParameterNames()
IDescriptor
getParameterNames
in interface IDescriptor
public Object getParameterType(String name)
IDescriptor
getParameterType
in interface IDescriptor
name
- The name of the parameter whose type is requestedpublic void setParameters(Object[] params) throws CDKException
IDescriptor
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()
IDescriptor
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 IDescriptorResult getDescriptorResultType()
IMolecularDescriptor
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 IMolecularDescriptor
IDescriptorResult
interface indicating
the actual type of values returned by the descriptor in the DescriptorValue
objectpublic DescriptorValue calculate(IAtomContainer container)
IMolecularDescriptor
calculate
in interface IMolecularDescriptor
container
- An IAtomContainer
for which this descriptor
should be calculatedDescriptorValue
that contain the
calculated value as well as specification detailspublic void initialise(IChemObjectBuilder builder)
initialise
in interface IDescriptor
builder
- chem object buildCopyright © 2021. All rights reserved.