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deepchem / moleculenet

Moleculenet.ai Datasets And Splits
MIT License
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Therapeutics Data Commons #33

Open rbharath opened 3 years ago

rbharath commented 3 years ago

A really nice paper just came out that curates 66 therapeutically relevant datasets: https://arxiv.org/abs/2102.09548. They have documentation and an API up at https://tdcommons.ai/.

yuanqidu commented 3 years ago

Should we consider to expand this benchmark by more methods and/or datasets for moleculenet V2.0?

rbharath commented 3 years ago

Yes definitely! I believe tdc has a python API. Perhaps we could write a wrapper to expose tdc datasets as part of MoleculeNet?