On Jun 15, 2023, at 20:49, S Joshua Swamidass <[email protected]> wrote: > > And what (generally speaking) is the algorithm used by rdkit? Do we know it's > complexity?
https://pubs.acs.org/doi/abs/10.1021/acs.jcim.5b00543 "Get Your Atoms in Order—An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm" Andrew [email protected] _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
