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BorgwardtLab / proteinshake

Protein structure datasets for machine learning.
https://proteinshake.ai
BSD 3-Clause "New" or "Revised" License
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Precompute surfaces #138

Closed timkucera closed 1 year ago

timkucera commented 1 year ago

As of now, DMS has a parameter d which makes it difficult to precompute. We should figure if there is a good default value for proteins which we can stick to. The docs recommend:

A density of 0.5 is recommended for large molecules

timkucera commented 1 year ago

done