OpenFreeEnergy / OpenFreeEnergy/openfe
Vis: Bug: Supplying own canvas doesn't work properly
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Ends up with the molecules overlapping (see image)
Also maybe better could be a scale option, that just increases the size of everything drawn?
edge = AtomMapping(...)
d = Chem.Draw.rdMolDraw2D.MolDraw2DCairo(1200, 2400)
edge.draw_to_file('out.png', d)
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
Reproduce the report using AtomMapping, MolDraw2DCairo(1200, 2400), and edge.draw_to_file('out.png', d), then trace how the supplied canvas dimensions are handled. Done means the molecules no longer overlap when using a custom canvas; the possible scale option is an additional, undefined scope item.
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
- 35/100