OpenFreeEnergy / OpenFreeEnergy/openfe
Predefined solvent component
Open
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
I wonder if there is a way to generate a SolventComponent from a predefined structure? A use case might be a system with crystalographic waters, crystalographic ions, and cofactors, or a membrane protein.
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 SolventComponent implementation and the existing structure or component construction entry points. Determine how predefined structures should represent crystallographic waters, ions, cofactors, or membrane proteins, then define the expected behavior and tests for creating a SolventComponent from them.
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
- 25/100