Package chemaxon.descriptors.scalars
Class Heavy
java.lang.Object
chemaxon.descriptors.MolecularDescriptor
chemaxon.descriptors.ScalarDescriptor
chemaxon.descriptors.scalars.Heavy
- All Implemented Interfaces:
Cloneable
Implements HeavyAtomCount (number of non-hydrogen atoms) as a scalar descriptor.
- Since:
- JChem 2.2
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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
ConstructorDescriptionHeavy()
Creates a new, empty logD descriptor.Copy constructor.Heavy
(SDParameters 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 HeavyAtomCount descriptor for the given Molecule.getName()
Gets the name of the HeavyAtomCount descriptor object.Gets the short name of the descriptor.boolean
Indicates if class takes parameters from configuration file.void
setParameters
(String parameters) Sets the parameters of an already createdHeavyAtomCount
object.Methods inherited from class chemaxon.descriptors.ScalarDescriptor
clear, fromData, fromFloatArray, fromString, getDefaultDissimilarityMetricThresholds, getDefaultThreshold, getDissimilarity, getDissimilarity, getDissimilarityMetrics, getLowerBound, getParametersClassName, 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, newInstance, newInstance, newInstanceFromXML, setScreeningConfiguration, toBinaryString
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Constructor Details
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Heavy
public Heavy()Creates a new, empty logD descriptor. -
Heavy
Creates a new instance according to the parameters given.- Parameters:
params
- parameters
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Heavy
Creates a new instance according to the parameters given.- Parameters:
params
- parameter settings
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Heavy
Copy constructor. An identical copy of theScalarDescriptor
passed is created. The old and the new instances share the sameHeavyAtomCountParameters
object.- Parameters:
sd
- a fingerprint 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 HeavyAtomCount 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 createdHeavyAtomCount
object.- Overrides:
setParameters
in classScalarDescriptor
- Parameters:
parameters
- parameter settings for the descriptor- Throws:
MDParametersException
- any XML error
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needsConfig
public boolean needsConfig()Indicates if class takes parameters from configuration file.- Overrides:
needsConfig
in classMolecularDescriptor
- Returns:
- false
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generate
Creates the HeavyAtomCount descriptor for the given Molecule. Calls the generator created by the correspondingHeavyAtomCountParameters
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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