OpenFreeEnergy / OpenFreeEnergy/openfe
ABFE Protocol should not fail if there's not ProteinComponent as long as there's a host
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 332
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Right now we expect a ProteinComponent, which prevents us frrom doing host-guest systems. We should change that check to but just "anything else than the alchemical species".
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
Locate the ABFE Protocol validation that currently requires a ProteinComponent, then read how it identifies the alchemical species and host components. Update the validation so host-guest systems are accepted when another component exists, and verify that cases without a host still fail.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Bug
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 45/100