Package org.openscience.cdk.qsar
Class AbstractBondDescriptor
java.lang.Object
org.openscience.cdk.qsar.AbstractBondDescriptor
- All Implemented Interfaces:
IBondDescriptor
,IDescriptor
- Direct Known Subclasses:
AtomicNumberDifferenceDescriptor
,BondPartialPiChargeDescriptor
,BondPartialSigmaChargeDescriptor
,BondPartialTChargeDescriptor
,BondSigmaElectronegativityDescriptor
,IPBondLearningDescriptor
Abstract bond 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 bonds, 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
(IBond bond, IAtomContainer container, IDescriptorResult doubleResult) Caches a DescriptorValue for a given IBond.Returns the cached DescriptorValue for the given IBond.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.IBondDescriptor
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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AbstractBondDescriptor
public AbstractBondDescriptor()
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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 IBond.- Parameters:
bond
- the IAtom for which the DescriptorValue is requested- Returns:
- null, if no DescriptorValue was cached for the given IBond
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cacheDescriptorValue
public void cacheDescriptorValue(IBond bond, IAtomContainer container, IDescriptorResult doubleResult) Caches a DescriptorValue for a given IBond. This method may only be called after setNewContainer() is called.- Parameters:
bond
- IBond to cache the value fordoubleResult
- DescriptorValue for the given IBond
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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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