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.

Belongs to CDK module:

qsar

Source code:

cdk-1.4.x

Method Summary

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, 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