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 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