OpenFreeEnergy / OpenFreeEnergy/feflow
Testing HTF end states for protein mutation
Nobody has claimed this yet.
- Dominant language
- Python
- Stars
- 20
- Forks
- 4
- PR merge metrics
- No merged PRs in 30d
Description
Do you mean in terms of testing the hyrid system? Easiest way is to check if the endstates match the energy of the non-alchemical systems.
Originally posted by @IAlibay in https://github.com/OpenFreeEnergy/feflow/pull/106#discussion_r2621389862
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 with the discussion linked in the issue, especially pull request #106, and inspect how HTF end states and non-alchemical systems are currently represented and tested. Identify the relevant test entry point from that discussion; done means the end-state checks are covered and the tests compare the stated energies consistently.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- bioinformatics, testing
- Issue type
- Feature
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 30/100