Package org.openscience.cdk.qsar
Interface IAtomPairDescriptor
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- 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:
- main
- Belongs to CDK module:
- qsar
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Method Summary
All Methods Instance Methods Abstract Methods Modifier and Type Method 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
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Method Detail
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calculate
DescriptorValue calculate(IAtom atom, IAtom atom2, IAtomContainer container)
Calculates the descriptor value for the given IAtom.- Parameters:
atom
- The firstIAtom
of the pair for which this descriptor should be calculatedatom2
- The secondIAtom
of the pair for which this descriptor should be calculatedcontainer
- TODO- Returns:
- An object of
DescriptorValue
that contain the calculated value as well as specification details
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