OpenFreeEnergy / OpenFreeEnergy/openfe
Add extra backends and reformat visualizations
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
As discussed with @dwhswenson the current visualization for atommappings fits our purpose but could probably be spruced up.
Potential things we should look into doing:
- add a py3dmol backend so we can see atom mappings more easily
- reformat the unique atoms / elements lists so they can be used by other backends
- rename the d2d arguments as necessary
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
No files or tests are named. Locate the current atommappings visualization and its d2d arguments, then determine how the py3dmol backend and reusable unique atoms/elements lists should fit the existing visualization backends; done means the requested backend, formatting, and argument renaming are implemented and usable.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- data-visualization
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 30/100