docs: rewrite ESMFold2 guide around HIV-1 protease homodimer#182
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Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
Restructure the ESMFold2 tutorial: fold the protease as a complex, retrieve/visualize early, assess multi-chain confidence (pTM/ipTM/ pairwise ipTM grid + PAE/pLDDT plots), condition on an MSA, co-fold with ritonavir, and cover ESMFold2-Fast and first-gen ESMFold. Cells ship un-run with cleared outputs. Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
Execute the rewritten notebook end-to-end on the dev backend: protease dimer fold (pTM 0.957 / ipTM 0.950), confidence breakdown, PAE/pLDDT plots, MSA-conditioned fold, ritonavir co-fold, ESMFold2-Fast, and first-gen ESMFold all succeed. Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>
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Updated the esmfold2 Note: this was a manual edit — the notebook was not re-run (as requested). That includes the printed |
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markgeejw
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Jun 8, 2026
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Summary
Rewrites the ESMFold2 Python-API tutorial around the HIV-1 protease — a textbook obligate homodimer — replacing the previous Interleukin-2 example (IL-2 is a monomer, so folding it as a two-chain complex was biologically wrong).
The guide now flows: define the protease → fold the complex (the biological dimer) → retrieve & visualize early → assess multi-chain confidence (pTM / ipTM / per-chain pTM / pairwise ipTM grid) with PAE & pLDDT plots → condition on an MSA → co-fold with ritonavir (its real inhibitor; DNA/RNA shown as API snippets) → ESMFold2-Fast → a note on first-gen ESMFold → next steps.
Headers are nested to match the Boltz/Protenix tutorials (single
#title,##sections,###sub-parts).Notes / decisions
ids.0/1) rather thanA/B— kept intentionally.Out of scope (flagged for the SDK team, not addressed here)
FoldModel.model_id(fold/models.py:49-50) is self-recursive; only safe because each model subclass shadows it. A bareFoldModel(unrecognized model id)RecursionErrors on.fold(). This is what made a staledev-nbenv fail untilopenproteinwas updated.400once on dev, then worked on retry.🤖 Generated with Claude Code