Package org.openscience.cdk.qsar
Interface IAtomicDescriptor
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- 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
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Method Summary
All Methods Instance Methods Abstract Methods Modifier and Type Method 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
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Method Detail
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calculate
DescriptorValue calculate(IAtom atom, IAtomContainer container)
Calculates the descriptor value for the given IAtom.- Parameters:
atom
- AnIAtom
for which this descriptor should be calculatedcontainer
- TODO- Returns:
- An object of
DescriptorValue
that contain the calculated value as well as specification details
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