OpenFreeEnergy / OpenFreeEnergy/openfe-benchmarks
Consistency test for RFE charge correction
Open
@hannahbaumann is already working on this.
Since Nov 17, 2023.
stale
- Dominant language
- Python
- Stars
- 13
- Forks
- 2
- Avg merge
- 2d 19h
- Merged PRs (30d)
- 8
Description
Some kind of basic cycle closure.
charged -> 0 -> 0 -> charged
Hannah has run: CDK2 ligands 39 -> 34 -> 25 <- 39
Final value is: ?? kcal/mol
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