OpenFreeEnergy / OpenFreeEnergy/Lomap
Log LOMAP errors?
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- Dominant language
- Python
- Stars
- 45
- Forks
- 16
- Avg merge
- 55m
- Merged PRs (30d)
- 1
Description
Currently we hide any errors coming from LOMAP in the atom mapper. This is so that we can feed it ligands that might not be able to be mapped at all, and it acts as a sort of filter.
But this also means that it tedious to debug any issues that pop up in LOMAP, because we just get back no mappings with no feedback as to what went wrong. To get any details, you need to drop out of the OpenFE world and into the raw LOMAP/RDKit.
Maybe we make should the errors we catch into an INFO level log event?
Contributor guide
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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 the atom mapper's handling of errors returned by LOMAP and inspect how logging is configured and tested. Preserve the current behavior of filtering unmappable ligands while emitting useful INFO-level details for caught errors; verify the relevant tests or add coverage for the logged feedback.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- observability
- Issue type
- Feature
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 38/100