Package org.openscience.cdk.qsar
Class AbstractAtomicDescriptor
java.lang.Object
org.openscience.cdk.qsar.AbstractAtomicDescriptor
- All Implemented Interfaces:
IAtomicDescriptor
,IDescriptor
- Direct Known Subclasses:
AtomDegreeDescriptor
,AtomHybridizationDescriptor
,AtomHybridizationVSEPRDescriptor
,AtomValenceDescriptor
,BondsToAtomDescriptor
,CovalentRadiusDescriptor
,DistanceToAtomDescriptor
,EffectiveAtomPolarizabilityDescriptor
,InductiveAtomicHardnessDescriptor
,InductiveAtomicSoftnessDescriptor
,IPAtomicHOSEDescriptor
,IPAtomicLearningDescriptor
,IsProtonInAromaticSystemDescriptor
,IsProtonInConjugatedPiSystemDescriptor
,PartialPiChargeDescriptor
,PartialSigmaChargeDescriptor
,PartialTChargeMMFF94Descriptor
,PartialTChargePEOEDescriptor
,PeriodicTablePositionDescriptor
,PiElectronegativityDescriptor
,ProtonAffinityHOSEDescriptor
,ProtonTotalPartialChargeDescriptor
,RDFProtonDescriptor_G3R
,RDFProtonDescriptor_GDR
,RDFProtonDescriptor_GHR
,RDFProtonDescriptor_GHR_topol
,RDFProtonDescriptor_GSR
,SigmaElectronegativityDescriptor
,StabilizationPlusChargeDescriptor
,VdWRadiusDescriptor
Abstract atomic descriptor class with helper functions for descriptors
that require the whole molecule to calculate the descriptor values,
which in turn need to be cached for all atoms, so that they can be
retrieved one by one.
- Source code:
- main
- Belongs to CDK module:
- qsar
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Constructor Summary
Constructors -
Method Summary
Modifier and TypeMethodDescriptionvoid
cacheDescriptorValue
(IAtom atom, IAtomContainer container, IDescriptorResult value) Caches a DescriptorValue for a given IAtom.Returns the cached DescriptorValue for the given IAtom.void
initialise
(IChemObjectBuilder builder) Default implementation of initialise allows optional override.boolean
isCachedAtomContainer
(IAtomContainer container) Returns true if the cached IDescriptorResult's are for the given IAtomContainer.Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
Methods inherited from interface org.openscience.cdk.qsar.IAtomicDescriptor
calculate
Methods inherited from interface org.openscience.cdk.qsar.IDescriptor
getDescriptorNames, getParameterNames, getParameters, getParameterType, getSpecification, initialise, setParameters
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Constructor Details
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AbstractAtomicDescriptor
public AbstractAtomicDescriptor()
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Method Details
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isCachedAtomContainer
Returns true if the cached IDescriptorResult's are for the given IAtomContainer.- Parameters:
container
-- Returns:
- false, if the cache is for a different IAtomContainer
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getCachedDescriptorValue
Returns the cached DescriptorValue for the given IAtom.- Parameters:
atom
- the IAtom for which the DescriptorValue is requested- Returns:
- null, if no DescriptorValue was cached for the given IAtom
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cacheDescriptorValue
Caches a DescriptorValue for a given IAtom. This method may only be called after setNewContainer() is called.- Parameters:
atom
- IAtom to cache the value forvalue
- DescriptorValue for the given IAtom
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initialise
Default implementation of initialise allows optional override.- Specified by:
initialise
in interfaceIDescriptor
- Parameters:
builder
- chem object build
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