Package org.openscience.cdk.graph.invariant

Class Summary

Class	Description
Canon	An implementation based on the canon algorithm [Weininger, David et. al.. Journal of Chemical Information and Computer Sciences. 1989. 29].
CanonicalLabeler	Deprecated. this labeller uses slow data structures and has been replaced - Canon
CanonOpts	Basic flavor options to tweak canonical invariants, note these deliberately mirror some fields from the SmiFlavor settings.
ConjugatedPiSystemsDetector
EquivalentClassPartitioner	An algorithm for topological symmetry.
GIMatrix	This class is intended to provide the user an efficient way of implementing matrix of double number and using normal operations (linear operations, addition, subtraction, multiplication, inversion, concatenation) on them.
HuLuIndexTool	Collection of methods for the calculation of topological indices of a molecular graph as described in [Chang-Yu Hu and Lu Xu. J. Chem. Inf. Comput. Sci.. 1996. 36].
InChINumbersTools	Tool for calculating atom numbers using the InChI algorithm.
MorganNumbersTools	Compute the extended connectivity values (Morgan Numbers) [Morgan, H.L.. J.Chem.Doc.. 1965. 5].