OpenFreeEnergy / OpenFreeEnergy/openfe
Encourage properly setting residue names when building form SDF
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
The UNK residue is rather meaningless. Is there a way we could enforce (at the SmallMoleculeComponent) both a warning & some kind of convenience method to override the residue name?
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 at SmallMoleculeComponent and trace the form-SDF construction path. Define the warning and the convenience method for overriding the residue name, then verify that building an SDF no longer silently uses an unhelpful UNK residue name.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend-api-design
- Issue type
- Feature
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 35/100