org.openscience.cdk.qsar
Class AbstractAtomicDescriptor

java.lang.Object
  org.openscience.cdk.qsar.AbstractAtomicDescriptor

All Implemented Interfaces:

IAtomicDescriptor, IDescriptor

Direct Known Subclasses:

IPAtomicHOSEDescriptor, IPAtomicLearningDescriptor, PartialPiChargeDescriptor, PartialSigmaChargeDescriptor, PartialTChargeMMFF94Descriptor, PartialTChargePEOEDescriptor, ProtonAffinityHOSEDescriptor

public abstract class AbstractAtomicDescriptor
extends Object
implements IAtomicDescriptor

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.

Belongs to CDK module:

qsar

Source code:

cdk-1.4.x

Constructor Summary

AbstractAtomicDescriptor()

Method Summary

void	cacheDescriptorValue(IAtom atom, IAtomContainer container, IDescriptorResult value) Caches a DescriptorValue for a given IAtom.
IDescriptorResult	getCachedDescriptorValue(IAtom atom) Returns the cached DescriptorValue for the given IAtom.
boolean	isCachedAtomContainer(IAtomContainer container) Returns true if the cached IDescriptorResult's are for the given IAtomContainer.

Methods inherited from class java.lang.Object

equals, 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, setParameters

Constructor Detail

AbstractAtomicDescriptor

public AbstractAtomicDescriptor()

Method Detail

isCachedAtomContainer

public boolean isCachedAtomContainer(IAtomContainer container)

Returns true if the cached IDescriptorResult's are for the given IAtomContainer.

Parameters:

container -

Returns:

false, if the cache is for a different IAtomContainer

getCachedDescriptorValue

public IDescriptorResult getCachedDescriptorValue(IAtom atom)

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

cacheDescriptorValue

public void cacheDescriptorValue(IAtom atom,
                                 IAtomContainer container,
                                 IDescriptorResult value)

Caches a DescriptorValue for a given IAtom. This method may only be called after setNewContainer() is called.

Parameters:

atom - IAtom to cache the value for

value - DescriptorValue for the given IAtom