OpenFreeEnergy / OpenFreeEnergy/openfe
Bad 2D representation for some ligands [thrombin]
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Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Just opening this whilst it's fresh in my head, I can provide more details later if necessary.
For the thrombin set the 2D atom mapping representations can look pretty bad:
Here is the 3D overlap:
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 reproducing the 2D atom-mapping representation for the thrombin set and compare it with the attached 3D overlap image. The issue does not identify an entry point, file, or test, so locate the code that generates these ligand depictions before defining the expected improved representation and a regression check.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- computer-graphics
- Issue type
- Bug
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 30/100