ClassDescriptionAn implementation based on the canon algorithm [Weininger, David et. al.. Journal of Chemical Information and Computer Sciences. 1989. 29].Deprecated.this labeller uses slow data structures and has been replaced -
CanonBasic flavor options to tweak canonical invariants, note these deliberately mirror some fields from the
SmiFlavorsettings.An algorithm for topological symmetry.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.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].Tool for calculating atom numbers using the InChI algorithm.Compute the extended connectivity values (Morgan Numbers) [Morgan, H.L.. J.Chem.Doc.. 1965. 5].