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Removed redundant explanations about the notebook's purpose and sampling reduction.
Updated the README to change 'inspection of the resulting CAPRI evaluation tables' to 'analysis'.
…tro, drop empty cell
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A few points on the notebook:
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Would it work running it directly on a Mac?(I see you are pulling a x86 linux version of the runner)
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When referring/describing files (like the config file for the test benchmark), do provide their full path so that users can find them
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For rigidbody, the sampling should be ideally a multiple of the number of core for efficiency.
I did run the notebook on colab, the benchmark completed within 5 minutes. Nice! Could not test the EGI notebooks environment because of a current EGI SSO issue.
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Thanks for the review — all three addressed:
Mac support (76c3575): the install cell now detects the platform (platform.system()/platform.machine()) and picks the matching haddock-runner release — universal-apple-darwin on macOS (covers Intel and Apple Silicon in one binary), x86_64/aarch64-unknown-linux-musl on Linux. No longer hardcoded to x86_64 Linux.
Full file paths (d548183): every file/config reference in the notebook prose now uses the full repo-relative path (e.g. docking_benchmarks/protein_peptide/unbound_true_interface_act-pass-test.yaml, docking_benchmarks/protein_peptide/stage_labels.json) instead of bare filenames.
Sampling as a multiple of ncores (bf0a917): rigidbody.sampling in the test scenario is now 40 (was 30), a clean multiple of ncores: 4. Also added a note in the notebook to check available cores and size ncores/sampling accordingly.
Also ran it on EGI notebooks — completed fine.
Summary
Adds an interactive Jupyter notebook that walks through the protein–peptide benchmarking workflow end to end
Changes
notebook/HADDOCK3_protein_peptide_small_benchmark.ipynb— new notebookREADME.md— new "Interactive notebook" section under Quick Startversions.env— bump haddock3 to2026.8.0, haddock-runner tov4.1.0