OpenFreeEnergy / OpenFreeEnergy/openfe
Allow for multiple alchemical waters
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
From today's Perses-OpenFE call - it might be good, once we've finished up validating the alchemical water code, to see if we can support net charge changes > 1.
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 locating the alchemical water implementation and its validation code, then determine how net charge changes are currently represented and limited. Define what supporting charge changes greater than one means for multiple alchemical waters and validate the behavior against the existing alchemical water checks; the issue names no files or tests.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- backend
- Issue type
- Feature
- Difficulty
- 5/5
- Estimated time
- Over a week
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 20/100