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OpenFreeEnergy / IndustryBenchmarks2024

Repository for the 2024 OpenFE industry benchmark efforts
https://industrybenchmarks2024.readthedocs.io/en/latest/
MIT License
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Review instructions for ligands selection #29

Closed IAlibay closed 4 weeks ago

IAlibay commented 2 months ago

Should we remove the request to copy over the edges.csv file and ligands.sdf file and just go ahead and ask that folks select whichever ligands they think is best at the preparation stage?

jameseastwood commented 1 month ago

Selecting protonation state to run based on results given in the paper is non-trivial, because they are pKa-adjusted. Ought to get DM's input on this.