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choderalab / fah-xchem

Tools and infrastructure for automated compound discovery using Folding@home
MIT License
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update yaml to arsenic 0.1.0 #98

Closed glass-w closed 3 years ago

glass-w commented 3 years ago

Description

Update environemnt.yml to use arsenic 0.1.0.

jchodera commented 3 years ago

Just noting this here: I suspect the API has changed as well, so further code updates (beyond the dependency pinning) will be needed.

jchodera commented 3 years ago

From @glass-w :

as far as I can tell the changes in arsenic shouldn’t impact fah-xchem since they essentially amount to correcting a discrepancy between the sign of the input and output to the MLE estimator (as described [here]https://github.com/openforcefield/Arsenic/pull/26#issuecomment-707943881)). In fah-xchem this would influence the values of g1s here.

I'll go ahead and merge this then!