OpenFreeEnergy / OpenFreeEnergy/openfe
openfe plan: make partial charges output clearer
Open
@atravitz is already working on this.
Since Mar 20, 2026.
cli
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
problem
Currently, if your molecules already have partial charges assigned, you will still see the following output:
Planning RBFE-Campaign:
assigning ligand partial charges -- this may be slow
Generating charges: 100%|██████████████████████| 10/10 [00:00<00:00, 331.31it/s]
Done
This could be confusing and lead a user to think that partial charges are being reassigned.
expected behavior
If partial charges are present, output "partial charges present, will not assign charges" or something similar.
Contributor guide
First steps
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- Comment on the issue to say you are picking it up — it saves two people doing the same work.
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- Open a pull request that references the issue number.
Assessment
This issue has not been assessed yet.