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

public abstract class AbstractBondDescriptor
extends Object
implements IBondDescriptor

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

Constructor Summary

Constructors

Constructor	Description
AbstractBondDescriptor()

Method Summary

Modifier and Type	Method	Description
void	cacheDescriptorValue(IBond bond, IAtomContainer container, IDescriptorResult doubleResult)	Caches a DescriptorValue for a given IBond.
IDescriptorResult	getCachedDescriptorValue(IBond bond)	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

Constructor Details

AbstractBondDescriptor

public AbstractBondDescriptor()

Method Details

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(IBond bond)

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

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 for

doubleResult - DescriptorValue for the given IBond

initialise

public void initialise(IChemObjectBuilder builder)

Default implementation of initialise allows optional override.

Specified by:

initialise in interface IDescriptor

Parameters:

builder - chem object build