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choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home
MIT License
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Micrrostate free energies are incorrect #103

Closed jchodera closed 3 years ago

jchodera commented 3 years ago

The most negative (favorable) microstate free energy is this compound: image which coincidentally is predicted to have the most unfavorable binding free energy according to the only transformation it is involved in: image This suggests there may be a sign error somewhere in our use of diffnet.

jchodera commented 3 years ago

Updating to arsenic 0.1.0 in the production environment seems to have fixed this!