François Bérenger
François Bérenger
there is an OCaml implementation in the pareto library, and one in the owl library, if you are interested.
owl doesn't install with OCaml < 4.06.0, which is the most stupid version constraint I have seen recently.
error: Skipping analyzing "joblib": module is installed, but missing library stubs or py.typed marker [import-untyped]
--> fetch must work with a directory and extract must work with a firectory
extract is OK
maybe a ls followed by several fetches can work
to do before release
the upper bound for counted fingerprints is (they call the generalized Tanimoto "MinMax similarity" in their paper): t_upper_bound(A,B) = min(A,B) / max(A,B)
we lost some resolution by using a value per heavy-atom
rdkit can do this and I exploited it in autoco