org.openscience.cdk.qsar

Interface IAtomPairDescriptor

All Superinterfaces:

IDescriptor

All Known Implementing Classes:

AbstractAtomPairDescriptor, PiContactDetectionDescriptor

public interface IAtomPairDescriptor
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, IAtom atom2, 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,
                          IAtom atom2,
                          IAtomContainer container)

Calculates the descriptor value for the given IAtom.

Parameters:

atom - The first IAtom of the pair for which this descriptor should be calculated

atom2 - The second IAtom of the pair for which this descriptor should be calculated

container - TODO

Returns:

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