OpenFreeEnergy / OpenFreeEnergy/openfe
Benchmarking of ABFE simulations
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@hannahbaumann is already working on this.
Since Nov 15, 2023.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Onces #627 is completed, we need to some final ABFE benchmarks.
BRD4 + host-guest would do.
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