org.openscience.cdk.qsar

Interface IBondDescriptor

All Superinterfaces:

IDescriptor

All Known Implementing Classes:

AbstractBondDescriptor, AtomicNumberDifferenceDescriptor, BondPartialPiChargeDescriptor, BondPartialSigmaChargeDescriptor, BondPartialTChargeDescriptor, BondSigmaElectronegativityDescriptor, IPBondLearningDescriptor

public interface IBondDescriptor
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(IBond bond, IAtomContainer atomContainer) Calculates the descriptor value for the given IBond.

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

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

Method Detail

calculate

DescriptorValue calculate(IBond bond,
                          IAtomContainer atomContainer)

Calculates the descriptor value for the given IBond.

Parameters:

bond - A IBond for which this descriptor should be calculated

atomContainer - The molecule containing the bond

Returns:

An object of DescriptorValue that contain the calculated value as well as specification details