Package chemaxon.descriptors.scalars
Class LogD
java.lang.Object
chemaxon.descriptors.MolecularDescriptor
chemaxon.descriptors.ScalarDescriptor
chemaxon.descriptors.scalars.LogD
- All Implemented Interfaces:
Cloneable
Implements logD value as a scalar descriptor.
- Since:
- JChem 2.2
- See Also:
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LogDPredictor
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Field Summary
Fields inherited from class chemaxon.descriptors.ScalarDescriptor
descrValue
Fields inherited from class chemaxon.descriptors.MolecularDescriptor
params
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Constructor Summary
ConstructorDescriptionLogD()
Creates a new, empty logD descriptor.LogD
(ScalarDescriptor sd) Copy constructor.LogD
(LDParameters params) Creates a new instance according to the parameters given.Creates a new instance according to the parameters given. -
Method Summary
Modifier and TypeMethodDescriptionclone()
Creates a new instance with identical internal state.String[]
Creates the LogD descriptor for the given Molecule.getName()
Gets the name of the LogD descriptor object.Gets the name of the parameters class corresponding to the descriptor.Gets the short name of the descriptor.void
setParameters
(String parameters) Sets the parameters of an already createdLogD
object.Methods inherited from class chemaxon.descriptors.ScalarDescriptor
clear, fromData, fromFloatArray, fromString, getDefaultDissimilarityMetricThresholds, getDefaultThreshold, getDissimilarity, getDissimilarity, getDissimilarityMetrics, getLowerBound, set, setParameters, toData, toDecimalString, toFloatArray, toString
Methods inherited from class chemaxon.descriptors.MolecularDescriptor
generate, getAtomSetColors, getAtomSetIndexes, getAtomSetNames, getDefaultMetricIndex, getDissimilarityMetricIndex, getMetricIndex, getMetricName, getMetricName, getNumberOfMetrics, getNumberOfWeights, getParameters, getThreshold, getThreshold, main, needsConfig, newInstance, newInstance, newInstanceFromXML, setScreeningConfiguration, toBinaryString
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Constructor Details
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LogD
public LogD()Creates a new, empty logD descriptor. -
LogD
Creates a new instance according to the parameters given.- Parameters:
params
- parameters
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LogD
Creates a new instance according to the parameters given.- Parameters:
params
- parameter settings
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LogD
Copy constructor. An identical copy of theScalarDescriptor
passed is created. The old and the new instances share the sameLDParameters
object.- Parameters:
sd
- a descriptor to be copied
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Method Details
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clone
Creates a new instance with identical internal state.- Overrides:
clone
in classScalarDescriptor
- Returns:
- the newly copied object
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getName
Gets the name of the LogD descriptor object. The name is not the same as the class name, but nicer, and more meaningful for end-users too.- Overrides:
getName
in classScalarDescriptor
- Returns:
- the nice, external name for logD descriptor class objects
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getShortName
Gets the short name of the descriptor.- Overrides:
getShortName
in classScalarDescriptor
- Returns:
- the short name used in text outputs (tables etc.)
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setParameters
Sets the parameters of an already createdLogD
object.- Overrides:
setParameters
in classScalarDescriptor
- Parameters:
parameters
- parameter settings for the descriptor- Throws:
MDParametersException
- any XML error
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getParametersClassName
Gets the name of the parameters class corresponding to the descriptor.- Overrides:
getParametersClassName
in classScalarDescriptor
- Returns:
- the name of the parameters class
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generate
Creates the LogD descriptor for the given Molecule. Calls the generator created by the correspondingLDParameters
class.- Overrides:
generate
in classScalarDescriptor
- Returns:
- property names set in the molecule passed during generation
- Throws:
MDGeneratorException
- when failed to generate descriptor
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