org.openscience.cdk.qsar

Interface IAtomicDescriptor

All Superinterfaces:

IDescriptor

All Known Implementing Classes:

AbstractAtomicDescriptor, AtomDegreeDescriptor, AtomHybridizationDescriptor, AtomHybridizationVSEPRDescriptor, AtomValenceDescriptor, BondsToAtomDescriptor, CovalentRadiusDescriptor, DistanceToAtomDescriptor, EffectiveAtomPolarizabilityDescriptor, InductiveAtomicHardnessDescriptor, InductiveAtomicSoftnessDescriptor, IPAtomicHOSEDescriptor, 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:

master

Belongs to CDK module:

qsar

Method Summary

Modifier and Type	Method and Description
DescriptorValue	calculate(IAtom atom, IAtomContainer container) Calculates the descriptor value for the given IAtom.

Methods inherited from interface org.openscience.cdk.qsar.IDescriptor

getDescriptorNames, getParameterNames, getParameters, getParameterType, getSpecification, initialise, setParameters

Method Detail

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