Class MannholdLogPDescriptor
- java.lang.Object
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- org.openscience.cdk.qsar.AbstractMolecularDescriptor
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- org.openscience.cdk.qsar.descriptors.molecular.MannholdLogPDescriptor
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- All Implemented Interfaces:
IDescriptor
,IMolecularDescriptor
public class MannholdLogPDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor
Prediction of logP based on the number of carbon and hetero atoms. The implemented equation was proposed in [Mannhold, R. et. al.. J.Pharm.Sci.. 2009. 98].
- Dictionary pointer(s):
- mannholdLogP in the QSAR.sf.net Descriptors Dictionary [qsar-descriptors:mannholdLogP]
- Source code:
- main
- Belongs to CDK module:
- qsarmolecular
- Keywords:
- LogP, descriptor
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Constructor Summary
Constructors Constructor Description MannholdLogPDescriptor()
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Method Summary
All Methods Instance Methods Concrete Methods Modifier and Type Method Description DescriptorValue
calculate(IAtomContainer atomContainer)
Calculates the Mannhold LogP for an atom container.String[]
getDescriptorNames()
Returns an array of names for each descriptor value calculated.IDescriptorResult
getDescriptorResultType()
Returns a type of return value calculated by this descriptor.String[]
getParameterNames()
Gets the parameterNames attribute for this descriptor.Object[]
getParameters()
Gets the parameters attribute of the MannholdLogPDescriptor object.Object
getParameterType(String name)
Gets the parameterType attribute for a given parameter name.DescriptorSpecification
getSpecification()
Gets the specification attribute of the MannholdLogPDescriptor object.void
initialise(IChemObjectBuilder builder)
Default implementation of initialise allows optional override.void
setParameters(Object[] params)
ThisIDescriptor
does not have any parameters.-
Methods inherited from class org.openscience.cdk.qsar.AbstractMolecularDescriptor
clone
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Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
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Methods inherited from interface org.openscience.cdk.qsar.IDescriptor
initialise
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Method Detail
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getSpecification
public DescriptorSpecification getSpecification()
Gets the specification attribute of the MannholdLogPDescriptor object.- Specified by:
getSpecification
in interfaceIDescriptor
- Returns:
- The specification value
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setParameters
public void setParameters(Object[] params) throws CDKException
ThisIDescriptor
does not have any parameters. If it had, this would have been the method to set them.- Specified by:
setParameters
in interfaceIDescriptor
- Parameters:
params
- The new parameter value- Throws:
CDKException
- Exception throw when invalid parameter values are passed- See Also:
getParameters()
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getParameters
public Object[] getParameters()
Gets the parameters attribute of the MannholdLogPDescriptor object.- Specified by:
getParameters
in interfaceIDescriptor
- Returns:
- A zero-length Object array.
- See Also:
setParameters(java.lang.Object[])
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getDescriptorNames
public String[] getDescriptorNames()
Description copied from interface:IDescriptor
Returns an array of names for each descriptor value calculated. Many descriptors return multiple values. In general it is useful for the descriptor to indicate the names for each value. In many cases, these names can be as simple as X1, X2, ..., XN where X is a prefix and 1, 2, ..., N are the indices. On the other hand it is also possible to return other arbitrary names, which should be documented in the Javadocs for the descriptor (e.g., the CPSA descriptor). Note that by default if a descriptor returns a single value (such asALOGPDescriptor
the return array will have a single element- Specified by:
getDescriptorNames
in interfaceIDescriptor
- Returns:
- An array of descriptor names, equal in length to the number of descriptor calculated..
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calculate
public DescriptorValue calculate(IAtomContainer atomContainer)
Calculates the Mannhold LogP for an atom container.- Specified by:
calculate
in interfaceIMolecularDescriptor
- Parameters:
atomContainer
-IAtomContainer
to calculate the descriptor value for.- Returns:
- A descriptor value wrapping a
DoubleResult
.
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getDescriptorResultType
public IDescriptorResult getDescriptorResultType()
Returns a type of return value calculated by this descriptor.- Specified by:
getDescriptorResultType
in interfaceIMolecularDescriptor
- Returns:
- returns a
DoubleResult
.
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getParameterNames
public String[] getParameterNames()
Gets the parameterNames attribute for this descriptor.- Specified by:
getParameterNames
in interfaceIDescriptor
- Returns:
- A zero-length String array.
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getParameterType
public Object getParameterType(String name)
Gets the parameterType attribute for a given parameter name. It always returns null, as this descriptor does not have any parameters.- Specified by:
getParameterType
in interfaceIDescriptor
- Parameters:
name
- Name of the parameter for which the type is requested.- Returns:
- The parameterType of the given parameter.
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initialise
public void initialise(IChemObjectBuilder builder)
Default implementation of initialise allows optional override.- Specified by:
initialise
in interfaceIDescriptor
- Parameters:
builder
- chem object build
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