OpenFreeEnergy / OpenFreeEnergy/openfe
Add charge generation provenance
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- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Is your feature request related to a problem? Please describe.
It would be great if we could add some form of provenance describing the charge generation method used via our charge API, this should be attached to the ligands fed through the functions. We had a go at this in a script which uses the charge API here. This results in a charge provenance sd tag on each ligand of the form
> <charge_provenance> (1)
{"openfe_version": "1.8.0", "openff_toolkit_version": "0.18.0", "rdkit_version": "2025.09.4", "charge_method": "am1bccelf10", "oeomega": "20251120", "oequacpac": "2111"}
Describe the solution you'd like
Describe alternatives you've considered
Additional context
Contributor guide
First steps
- Read the whole issue, then the project's contributing guide.
- Comment on the issue to say you are picking it up — it saves two people doing the same work.
- Fork the repository and make your change on a branch.
- Open a pull request that references the issue number.
Research direction
Start with the charge API and the example usage in openfe-benchmarks pull request #70 to understand where charge generation methods are selected and ligands are passed through. Done means charge-generated ligands carry a charge_provenance SD tag containing the relevant toolkit versions, charge method, and other generation details shown in the issue.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- api, backend
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 45/100