Jannis Born

The following works for me (`rdkit` version `'2019.09.1'`), on MacOS 10.15.1 (Catalina) ``` def disable_rdkit_logging(): """ Disables RDKit whiny logging. """ import rdkit.rdBase as rkrb import rdkit.RDLogger as rkl logger...

Hi @KiddoZhu, it would be great if you could have a look at the PR

Hi @OleinikovasV, Thanks for the suggestion this should be possible. But under the hood the model works with SELFIES (not SMILES). The easy solution would be to convert these substructures...

Hi @OleinikovasV, I provided code to support the requested feature in #163 Please feel free to have a look!

I first tried to install `gcc` by `sudo yum install gcc` but it didn't resolve the problem. Following [this instruction](https://linuxtect.com/the-error-command-gcc-failed-with-exit-status-1-error-and-solution/#:~:text=by%20%C4%B0smail%20Baydan-,The%20%E2%80%9Cerror%20command%20gcc%20failed%20with%20exit%20status%201%E2%80%9D%20error,specific%20application%20name%20or%20libraries), I could then install the package properly.

HI @MAlberts99, Thanks for reporting this! I'm not surprised you ran into issues. The first step to verify as necessary condition is to check if all of the problematic packages...

Hi @egozi, There's no canonical way to remove individual packages from the installation pipeline. Did you install gt4sd with GPU setup **and** ran the above code from a machine with...

Closed due to no bandwith, PRs from users still welcome!

Solved indirectly via `sampling_wrapper` feature. See PRs #77, #157, #163

Closed. For discussion see https://github.com/MolecularAI/reinvent-models/pull/1 and https://github.com/MolecularAI/Reinvent/issues/41