OpenFreeEnergy / OpenFreeEnergy/openfe
Expand user charge cookbook to support custom charges
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
User story: I am a power user who wants to use RESP (or my ML model) to calculate partial charges for my ligands, how can I make sure these charges are used in simulations? The current guide shows how to generate charges using the OpenFF-Toolkit but my methods are not available through the toolkit so how should I supply them?
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 with the existing cookbook section that demonstrates charge generation through the OpenFF-Toolkit. Document how users can supply RESP or machine-learning-model partial charges when those methods are unavailable through the toolkit, and explain how to ensure the charges are used in simulations. Done means the guide covers the custom-charge workflow clearly.
Written by the indexing model from the issue text.
Assessment
- Domain
- documentation
- Issue type
- Documentation
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 38/100