OpenFreeEnergy / IndustryBenchmarks2024

Repository for the 2024 OpenFE industry benchmark efforts
https://industrybenchmarks2024.readthedocs.io/en/latest/
MIT License
1 stars 7 forks source link

Decide on ligand preparation approach for public benchmark set #32

Closed IAlibay closed 4 weeks ago

IAlibay commented 1 month ago

We need to define how the ligands will be selected for the public benchmark set.

Currently the schrodinger inputs contain a mixture of different conformers & protonation states, should we use the ligands as defined by Schrodinger or should individuals select whichever ligands they deem to be most appropriate.