public interface IAtomPairDescriptor extends IDescriptor
Modifier and Type | Method and Description |
---|---|
DescriptorValue |
calculate(IAtom atom,
IAtom atom2,
IAtomContainer container)
Calculates the descriptor value for the given IAtom.
|
getDescriptorNames, getParameterNames, getParameters, getParameterType, getSpecification, setParameters
DescriptorValue calculate(IAtom atom, IAtom atom2, IAtomContainer container)
atom
- The first IAtom
of the pair for which this
descriptor should be calculatedatom2
- The second IAtom
of the pair for which this
descriptor should be calculatedcontainer
- TODODescriptorValue
that contain the
calculated value as well as specification details