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choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home
MIT License
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Push snapshots to fragalysis #113

Closed jchodera closed 3 years ago

jchodera commented 3 years ago

We should use the Fragalysis spec to automatically push bound poses to fragalysis, in ranked order, with their predicted pIC50 annotations.

There is now code that can be used to do this here: https://github.com/xchem/fragalysis-api/blob/master/fragalysis_api/xcextracter/computed_set_update.py

glass-w commented 3 years ago

Closed in #119