Lin Min Htoo

may I know the progress on this? this would be super useful as many traditional methods + ML models that work with protein 3d structures still rely on PDB files,...

yup. i can't load the `GSK3B` oracle as well due to the same issue. it's really bad to pin the `scikit-learn` to an old version. there are many new features...

thanks for the fix! @kexinhuang12345

> As @NivekT pointed out the overhead of profiler is significantly huge, potentially this PR would solve the performance regression for `IterDataPipe`: [pytorch/pytorch#78674](https://github.com/pytorch/pytorch/pull/78674) I see! This sounds like the main...

thanks! i'll try to test this out soon.

Anyone has a solution for this?

i think the idea is to call this demo_checkpoint function every X epochs (where X is most likely 1), but of course the example is wrong since you don't want...

Thanks for your reply. It is a bit more clear now. I still have a question: how do you know which `PDB_id` to use for a given ligand? Also, what...

> We recently added a similar baked in functionality to rdBase that might be useful here. It keeps a checkpoint of the initial log state which I believe is hard...

Hi @hesther , bringing this up again as I had a related question. I see in the codebase that the default argument for `metric` in `EmbedAlignScore()` is set to be...