Package org.openscience.cdk.qsar

Interface Summary

Interface	Description
IAtomicDescriptor	Classes that implement this interface are QSAR descriptor calculators.
IAtomPairDescriptor	Classes that implement this interface are QSAR descriptor calculators.
IBondDescriptor	Classes that implement this interface are QSAR descriptor calculators.
IDescriptor	Classes that implement this interface are QSAR descriptor calculators.
IMolecularDescriptor	Classes that implement this interface are QSAR descriptor calculators for IAtomContainer objects.

Class Summary

Class	Description
AbstractAtomicDescriptor	Abstract atomic descriptor class with helper functions for descriptors that require the whole molecule to calculate the descriptor values, which in turn need to be cached for all atoms, so that they can be retrieved one by one.
AbstractAtomPairDescriptor	A super class for atom pair descriptors allowing default implementations for interface methods.
AbstractBondDescriptor	Abstract bond descriptor class with helper functions for descriptors that require the whole molecule to calculate the descriptor values, which in turn need to be cached for all bonds, so that they can be retrieved one by one.
AbstractMolecularDescriptor	A super class for molecular descriptors allowing default implementations for interface methods.
AtomValenceTool	This class returns the valence of an atom.
DescriptorEngine	A class that provides access to automatic descriptor calculation and more.
DescriptorSpecification	Class that is used to distribute descriptor specifications.
DescriptorValue	Class that is used to store descriptor values as IChemObject properties.

Exception Summary

Exception	Description
DescriptorException	Exception that is thrown by descriptor routines when a problem has occurred.