Class | Description |
---|---|
CanonicalLabeler |
Canonically labels an atom container implementing
the algorithm published in David Weininger et.al.
|
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, substraction, 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 |
Tool for calculating Morgan numbers .
|