org.openscience.cdk.qsar

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:

master

Belongs to CDK module:

qsar

Method Summary

Modifier and Type	Method and Description
DescriptorValue	calculate(IAtomContainer container) Calculates the descriptor value for the given IAtomContainer.
IDescriptorResult	getDescriptorResultType() Returns the specific type of the DescriptorResult object.

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

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

Method Detail

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