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BorgwardtLab / proteinshake

Protein structure datasets for machine learning.
https://proteinshake.ai
BSD 3-Clause "New" or "Revised" License
99 stars 8 forks source link

Dude #183

Closed cgoliver closed 1 year ago

cgoliver commented 1 year ago

New dataset and task using the DUDEZ virtual screening benchmark.

cgoliver commented 1 year ago

merging for now until we have a better way to customize pdb2df

timkucera commented 1 year ago

https://docs.python.org/3/library/unittest.mock.html#unittest.mock.patch