Package org.openscience.cdk.qsar
Interface IBondDescriptor
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- 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:
- 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(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
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Method Detail
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calculate
DescriptorValue calculate(IBond bond, IAtomContainer atomContainer)
Calculates the descriptor value for the given IBond.- Parameters:
bond
- AIBond
for which this descriptor should be calculatedatomContainer
- The molecule containing the bond- Returns:
- An object of
DescriptorValue
that contain the calculated value as well as specification details
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