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.
|
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).
|
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