Gianni De Fabritiis

I don't think that what you are saying is right at many levels. Simply, as explained before, the change that you propose has not yet been tested by us. It...

On Thu, Aug 31, 2023 at 10:44 PM Peter Eastman ***@***.***> wrote: > This feature is needed for some things I want to work on. It's also > closely related...

The reason we didn't use this structured input in the past was too be able to set parameters from command line, but I am not sure that we still use...

Why are we changing these things? We agreed on them a while back. g On Fri, Nov 3, 2023 at 1:45 PM Raul ***@***.***> wrote: > Following the discussion in...

We have already an implementation of what I think it's what you need, so maybe wait that Raul finds out what is that we are already doing. G On Wed,...

Going back to a previous issue which is now referring to this issue for the solution: https://github.com/pybricks/support/issues/164 How do I communicate few floats back and forward between a normal python...

HI, sorry if the question has been answered already somewhere. I asked several months ago if it was possible to communicate between the hub and a python program on my...

Get one conformation per molecule and prefer more molecules keeping the budget constant

generate conformers as you wish (rdkit), just one, and use more molecules On Wed, Jun 21, 2023 at 5:07 PM Peter Eastman ***@***.***> wrote: > Get one conformation per molecule...

Rdkit is not very good to generate more than one or two. Given a certain budget is better to have more molecules than more conformations. Realistically training on more than...