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

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.
Source code:
main
Belongs to CDK module:
qsar
  • Constructor Details

    • AbstractAtomicDescriptor

      public AbstractAtomicDescriptor()
  • 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(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
    • initialise

      public void initialise(IChemObjectBuilder builder)
      Default implementation of initialise allows optional override.
      Specified by:
      initialise in interface IDescriptor
      Parameters:
      builder - chem object build