OpenFreeEnergy / OpenFreeEnergy/openfe
Allow Openeye for charge generation
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
PR #479 removed the use of oechem which causes charge generation to go through ambertools sqm which is much slower than openeye and also leads to inconsistent charges as my bespokefit dihedrals are fit against elf10 charges. Would it be possible not to enforce this but allow the passing of some global toolkit registry which can be set using the context manager in the toolkit?
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 reviewing PR #479 and the referenced ToolkitRegistry context manager in openff/toolkit/utils/toolkit_registry.py. Determine how OpenFE currently invokes charge generation and what interface could accept a global toolkit registry; done means callers can retain OpenEye-based charge generation without the enforced AmberTools sqm path.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- tooling
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Mostly clear
- Newbie friendliness
- 35/100