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Structural Biology — Demo Guide

Demo key: E7 · full specification in ../../demos/DEMO_CATALOG.md

Run it

.venv/bin/python scripts/run_demo.py E7

Check prerequisites without running anything:

.venv/bin/python scripts/run_demo.py --check-all

What the audience is seeing

Works with the three-dimensional shape of proteins — searching, scoring and designing against them.

A drug has to physically fit its target. Knowing the shape, atom by atom, is what makes rational design possible.

Say this out loud

Decision support for a qualified clinician — never autonomous diagnosis or prescribing. Every output on this page is intended to inform a clinician's judgement, not replace it.

ESMFold prediction and ProteinMPNN design need CUDA, and these services are not currently served from the venv that has it, so structures shown are deposited PDB entries rather than predictions made live. The engine as a whole is registered planned: no process binds its aggregate port, and the model-level capabilities are the reachable surface.

The label matters. LIVE means it ran, now, on real input, in front of the room. REPRESENTATIVE means a pre-computed or curated result is standing in for a long or gated step — and you say so. BURST means it ran live but on remote GPUs, which is "elastic burst", not "all on one box".

If it will not run

The runner refuses to execute a demo declared LIVE whose service is unreachable, rather than quietly degrading to a canned result. The failure message names the missing prerequisite:

Transcript

Each run writes demo/transcripts/E7.txt. Diff it after a change — a silent regression shows up there before anyone notices it on stage.