Jonas Verhellen

Hi @amva13, thanks for looking into this! I am using scikit-learn 1.3.0 and pytdc 0.4.1 with python 3.10.12. Let me know if you need any more information.

Hi Akshat, Thank you for getting back to me. Could you explain how to run the revised docking objectives? Running ``` from tartarus import docking score_1syh = docking.get_1syh_score(smi) score_6y2f =...

Hi @akshat998 Okay, thank you for clarifying. In that case, is the output data from the models (the final population of smiles) in the benchmark available somewhere? Kind regards, Jonas

Hi @akshat998, So to summarize, do I understand correctly that the data in the notebooks was incorrect and will be removed, and that the data supporting the results in the...

Hi Akshat, Great! Thanks for all the responses and the final clarification. I'm looking forward to the updated version of the repo, so that I can include the benchmark in...