OpenFreeEnergy / OpenFreeEnergy/openfe-benchmarks
Remove additional data from SDF files
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 13
- Forks
- 2
- Avg merge
- 2d 19h
- Merged PRs (30d)
- 8
Description
We should remove extra data, e.g. experimental affinity from the SDF files. That way we can have a single source of truth.
Contributor guide
No contributing guide indexed for this repository
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
Inspect the repository's SDF files and identify which extra fields, including experimental affinity, are duplicated or no longer part of the intended source of truth. Confirm which data should remain and check the resulting files for consistency; done means the unwanted additional data is removed without losing required information.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- data
- Issue type
- Refactor
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Active
- Clarity
- Needs clarification
- Newbie friendliness
- 45/100