OpenFreeEnergy / OpenFreeEnergy/openfe_analysis
Rename "ligand_wander" to "ligand_com_drift" or similar
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 20
- Forks
- 2
- PR merge metrics
- No merged PRs in 30d
Description
This will require an update in openfe. Need to check if this would also break backward compatibility of gather on old result files?
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 by locating the ligand_wander name in openfe_analysis and the gather entry point, then inspect how old result files are read. Confirm whether renaming it affects backward compatibility, and consider the work complete when the new name is used without breaking supported old result files.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- data
- Issue type
- Refactor
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Quiet
- Clarity
- Needs clarification
- Newbie friendliness
- 35/100