OpenFreeEnergy / OpenFreeEnergy/openfe
Expose absolute predictions as pIC50 values?
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- Dominant language
- Python
- Stars
- 331
- Forks
- 56
- Avg merge
- 3d 9h
- Merged PRs (30d)
- 13
Description
Is your feature request related to a problem? Please describe.
Cinnabar=0.6.0 can now return absolute predictions as pIC50 values do we want to expose this via the gather command?
Describe the solution you'd like
Describe alternatives you've considered
Additional context
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 at the gather command and inspect how absolute predictions are currently represented with Cinnabar 0.6.0. Clarify the expected pIC50 output and verify that the command exposes it while preserving existing behavior.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- python
- Domain
- cli
- Issue type
- Feature
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Quiet
- Clarity
- Needs clarification
- Newbie friendliness
- 48/100