choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home
MIT License
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Add "Retrospective Free Energies" tab to web dashboard #171

Open dotsdl opened 2 years ago

dotsdl commented 2 years ago

We already have "Retrospective Transformations", which is meant to assess the error in non-cycle-closure free energies for computed transformations. "Retrospective Relative Free Energies" should examine the errors in all pairs from the cycle-closure-corrected free energies.