Interface IAtomicDescriptor

All Superinterfaces:
IDescriptor
All Known Implementing Classes:
AbstractAtomicDescriptor, 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 interface IAtomicDescriptor extends IDescriptor
Classes that implement this interface are QSAR descriptor calculators.
Source code:
main
Belongs to CDK module:
qsar
  • Method Details

    • calculate

      DescriptorValue calculate(IAtom atom, IAtomContainer container)
      Calculates the descriptor value for the given IAtom.
      Parameters:
      atom - An IAtom for which this descriptor should be calculated
      container - TODO
      Returns:
      An object of DescriptorValue that contain the calculated value as well as specification details