jonathanking / sidechainnet

An all-atom protein structure dataset for machine learning.

BSD 3-Clause "New" or "Revised" License

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Add commits from openmm2 that improve the dataset without adding openmm functionality #24

Closed jonathanking closed 3 years ago

jonathanking commented 3 years ago

While developing openMM functionality, I also made several improvements to the dataset structure and code. This PR will attempt to determine which commits I would like to pick from openmm2 and apply to master.

codecov[bot] commented 3 years ago

Codecov Report

Merging #24 (b3132a8) into dataset_improvements (4d4f572) will decrease coverage by 2.61%. The diff coverage is 5.25%.