Kexin Huang

this seems relevant: https://protacpedia.weizmann.ac.il/ptcb/download

Hi, for Davis, it is Kd. What do you mean by sorted smiles list? Like all the smiles strings in the dataset? what would be the use case? thanks!

Yes, that makes sense. We will try to include it in our MolConverter class coming soon.

Hi Carl, the assumed input for the y_pred in group.evaluate(y_pred) has the same order of the fixed test split in the `test` variable from the benchmark group. TDC fixes the...

Closing for now! Feel free to reopen if you have any further question!

Hi @jannisborn @linminhtoo thanks for the great point! Yes, pinning scikit-learn version would cause many issues. We will look into the feasibility of generating this new model and get back...

Hey Jannis! Thanks for making the PR! @futianfan has actually copied the sklearn parameter to the new version and uploaded a new sklearn instance for drd2, jnk3, gsk3b to the...

Fixed it at https://github.com/mims-harvard/TDC/pull/168

can you bring X_drug and y to see if X_drug is the list of SMILES and y the list of labels?

Thanks! can the demo code work in your end? https://github.com/kexinhuang12345/DeepPurpose/blob/master/DEMO/load_data_tutorial.ipynb