[Rdkit-discuss] [RDKit UGM2021] Save the date: Oct 14 and 15

Hi, This year's RDKit UGM is going to take place October 14 and 15. It will, unfortunately, once again be a purely virtual event. Hopefully next year we will be able to travel again and all get together in one physical location, but this year it's not possible to really plan an in-person meeting.

Re: [Rdkit-discuss] Possible inconsistent default value for one "MMFFOptimizeMoleculeConfs" parameter

Hi Leon, you are right, the Python MMFFOptimizeMolecule and MMFFOptimizeMoleculeConfs functions have a default of 100.0, while their C++ counterparts, (and their UFF counterparts, both C++ and Python) have a default of 10.0. There is no particular reason for that, other than historical. Even

[Rdkit-discuss] Possible inconsistent default value for one "MMFFOptimizeMoleculeConfs" parameter

Hi guys, I noticed a possible inconsistent default value for one parameter ( nonBondedThresh ) of the "MMFFOptimizeMoleculeConfs" function between Python and C++ versions: C++: nonBondedThresh = 10.0 (I assume this is the default?)