Store first-pass DeltaG as well as second-pass (including experimental data) in JSON

choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home

MIT License

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Store first-pass DeltaG as well as second-pass (including experimental data) in JSON #82

Closed jchodera closed 4 years ago

jchodera commented 4 years ago

It would be useful to store the first-pass DeltaG data (DiffNet MLE without any experimental data attached) since this is useful for comparing with experiment retrospectively.