choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home
MIT License
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Determine why only ~6K out of ~15K transformations appear in dashboard #107

Open jchodera opened 3 years ago

jchodera commented 3 years ago

Only ~6K out of ~15K transformations run appear in the dashboard.

I'm not quite sure why this is, but I suspect this is due to (1) the issue where some compound stereochemistry is inverted during preparation, (2) an issue during preparation where the JSON file was updated after the first few thousand transformations were prepared, that led me to (3) regenerate the JSON file from the transformations already set up on disk with this script.

We should figure out if we can salvage more transformations.