Closed miguelgondu closed 1 year ago
Hi - this seems related to the latest release of the rdkit 2023.03.1
. I'm currently working on a hotfix but in the meantime please try and downgrade to 2022.03.3
Hi José!
Thanks for the quick answer.
After downgrading to rdkit==2022.03.3
, I ran into the following issue. In data/descriptors.py
, lines 15-16 read like this:
sys.path.append(os.path.join(RDConfig.RDContribDir, "SA_Score"))
import sascorer # type: ignore
It seems that the path being appended (which is .../site-packages/rdkit/Contrib
) is not available in this particular version of rdkit
?
Hi @miguelgondu, are you getting an ImportError
here? The Contrib folder should be available in that version of rdkit - if that does not work please open an issue in the rdkit tracker.
In the meantime, I'm preparing a PR to support the latest version of rdkit in #12 - should be ready in a few hours/days.
Hi, the conda packages upstream should be fixed now. Please re-install molskill on a fresh environment via conda/mamba with:
mamba install molskill=*=py39* -c msr-ai4science -c conda-forge
if you're using python 3.9 or remove the build specification if you're using python 3.10.
Hey everyone!
Interesting work!
I have been trying to set the Molskill scorer up, but I ran into the following issue when loading the default models provided in
molskill/models/default/checkpoints
(bothlast.ckpt
andepoch=129-step=21450.ckpt
). The encoder trained seems to have a different size:Is this expected?
Thanks for your attention.