OpenFreeEnergy / OpenFreeEnergy/ExampleNotebooks
reference data for TYK2 example
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- Dominant language
- Jupyter Notebook
- Stars
- 70
- Forks
- 15
- Avg merge
- 10h 42m
- Merged PRs (30d)
- 2
Description
Hi all,
Thank you for putting up such a nice tutorial! I'm able to run it through very smoothly. Question regarding the CLI tutorial, after the last step once the DDGBind is calculated, is the reference/experimental data available to be compared with so that I know how good the calculated DDGBind is? Thanks.
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 CLI tutorial's final DDGBind step and inspect the TYK2 example notebooks for reference or experimental data. Done means identifying comparison data and documenting where it is available, or clearly stating that it is unavailable.
Written by the indexing model from the issue text.
Assessment
- Tech stack
- jupyter-notebook
- Domain
- cli, documentation
- Issue type
- Documentation
- Difficulty
- 2/5
- Estimated time
- 1-3 hours
- Activity status
- Stale
- Clarity
- Needs clarification
- Newbie friendliness
- 25/100