Interface IMolecularDescriptor

All Superinterfaces:
IDescriptor
All Known Implementing Classes:
AbstractMolecularDescriptor, AcidicGroupCountDescriptor, ALOGPDescriptor, AminoAcidCountDescriptor, APolDescriptor, AromaticAtomsCountDescriptor, AromaticBondsCountDescriptor, AtomCountDescriptor, AutocorrelationDescriptorCharge, AutocorrelationDescriptorMass, AutocorrelationDescriptorPolarizability, BasicGroupCountDescriptor, BCUTDescriptor, BondCountDescriptor, BPolDescriptor, CarbonTypesDescriptor, ChiChainDescriptor, ChiClusterDescriptor, ChiPathClusterDescriptor, ChiPathDescriptor, CPSADescriptor, EccentricConnectivityIndexDescriptor, FMFDescriptor, FractionalCSP3Descriptor, FractionalPSADescriptor, FragmentComplexityDescriptor, GravitationalIndexDescriptor, HBondAcceptorCountDescriptor, HBondDonorCountDescriptor, HybridizationRatioDescriptor, IPMolecularLearningDescriptor, JPlogPDescriptor, KappaShapeIndicesDescriptor, KierHallSmartsDescriptor, LargestChainDescriptor, LargestPiSystemDescriptor, LengthOverBreadthDescriptor, LongestAliphaticChainDescriptor, MannholdLogPDescriptor, MDEDescriptor, MomentOfInertiaDescriptor, PetitjeanNumberDescriptor, PetitjeanShapeIndexDescriptor, RotatableBondsCountDescriptor, RuleOfFiveDescriptor, SmallRingDescriptor, SpiroAtomCountDescriptor, TaeAminoAcidDescriptor, TPSADescriptor, VABCDescriptor, VAdjMaDescriptor, WeightDescriptor, WeightedPathDescriptor, WHIMDescriptor, WienerNumbersDescriptor, XLogPDescriptor, ZagrebIndexDescriptor

public interface IMolecularDescriptor extends IDescriptor
Classes that implement this interface are QSAR descriptor calculators for IAtomContainer objects.
Source code:
main
Belongs to CDK module:
qsar
  • Method Details

    • calculate

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

      IDescriptorResult getDescriptorResultType()
      Returns the specific type of the DescriptorResult object. The return value from this method really indicates what type of result will be obtained from the DescriptorValue object. Note that the same result can be achieved by interrogating the DescriptorValue object; this method allows you to do the same thing, without actually calculating the descriptor.

      Additionally, the length indicated by the result type must match the actual length of a descriptor calculated with the current parameters. Typically, the length of array result types vary with the values of the parameters. See IDescriptor for more details.

      Returns:
      an object that implements the IDescriptorResult interface indicating the actual type of values returned by the descriptor in the DescriptorValue object