OpenFreeEnergy / OpenFreeEnergy/ExampleNotebooks
Merge cinnabar-absolute and cinnabar RBFE plotting docs
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- Dominant language
- Jupyter Notebook
- Stars
- 70
- Forks
- 15
- Avg merge
- 10h 42m
- Merged PRs (30d)
- 2
Description
https://github.com/OpenFreeEnergy/ExampleNotebooks/blob/main/cookbook/cinnabar_absolute.ipynb is currently not used in the openfe docs, we should merge it into https://github.com/OpenFreeEnergy/ExampleNotebooks/blob/main/plotting_rbfes_with_cinnabar/PlottingFreeEnergiesUsingCinnabar.ipynb to make a general plotting with cinnabar notebook with sections for RBFE and ABFE result plotting starting from outputs from the openfe CLI.
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
Compare cinnabar_absolute.ipynb with plotting_rbfes_with_cinnabar/PlottingFreeEnergiesUsingCinnabar.ipynb, starting by reading both notebook flows and how they consume outputs from the openfe CLI. Combine them into a general Cinnabar plotting notebook with distinct RBFE and ABFE sections, then verify that both result types are covered and the notebook is suitable for the openfe docs.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- jupyter-notebook
- Domain
- cli, documentation
- Issue type
- Documentation
- Difficulty
- 3/5
- Estimated time
- 1-2 days
- Activity status
- Quiet
- Clarity
- Mostly clear
- Newbie friendliness
- 68/100