choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home
MIT License
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Only show final plot and corresponding transformations on "Retrospective transformations" page #149

Closed jchodera closed 2 years ago

jchodera commented 3 years ago

On the "Retrospective transformations" dashboard page (example), we show three plots constructed using different filters: image The first plot shows all transformations for which compound data is available, the second plot shows only "reliable" transformations, and the third plot shows all transformations for which only a single microstate (no racemic compounds) are associated with initial and final compounds. All transformations are listed in the table below.

Only the third plot contains useful information. We should

This will make debugging the calculation failures much easier.

dotsdl commented 3 years ago

High priority and added to the top of my list. Thanks @jchodera!

dotsdl commented 2 years ago

Closed by #151.