OpenFreeEnergy / OpenFreeEnergy/openfe
Protein models without protons get protonated without user input
Open
@richardjgowers is already working on this.
Since Mar 7, 2024.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Reported by an OpenFE partner yesterday - passing a model with only polar hydrogens leads to hydrogens being automatically added.
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