Integrate postprocessing script into pipeline - Githubissues

choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home

MIT License

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Integrate postprocessing script into pipeline #41

Closed jchodera closed 4 years ago

jchodera commented 4 years ago

See #40

This is currently written as a stand-alone postprocessing script, but should be refactored into methods that can be integrated into a post-processing step at the end of each pass through the data.

Feel free to take this branch over @mcwitt!

Closes #40

TODO

[ ] Revisit threshold? https://github.com/choderalab/covid-moonshot-infra/issues/40#issuecomment-685144990