OpenFreeEnergy / OpenFreeEnergy/openfe
Add version of `benzene_modifications` file with partial charges
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- Dominant language
- Python
- Stars
- 332
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Follow up from #1131
It would be better to have a version of that file with partial charges already, that way we don't need to keep generating new gasteiger charges.
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 by reviewing issue #1131 and the existing benzene_modifications file to understand its format and how partial charges are currently generated. Add a version of that file with partial charges already present, so new Gasteiger charge generation is no longer needed.
Written by the indexing model from the issue text.
Assessment
- Domain
- data
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100