Junior B. 907a39aaba Capture structure-track deps + pose entrypoint ...

- gpu/modal_app.py: add the `pose` local entrypoint used for the HDAC2
  pose-RMSD validation (run: `modal run gpu/modal_app.py::pose`).
- pyproject [structure] extra: add the deps we actually use locally
  (gemmi, spyrmsd, meeko, modal) for reproducibility; document the non-pip
  tools (Vina binary, open-babel) and that Boltz/cuequivariance are
  Modal-image-only.

Co-Authored-By: Claude Opus 4.8 (1M context) <noreply@anthropic.com>

2026-06-24 19:56:40 +02:00

..

modal_app.py

Capture structure-track deps + pose entrypoint

2026-06-24 19:56:40 +02:00