PocketGen

5-30 minutesPaperCodeNeed >5GB

(Re)Generate a binding pocket for a given small molecule

Readiness

Readiness: Need >5GB
Smoke: not_tested
Artifacts: not_applicable
Production: need_gt5gb_pytorch_pyg_esm_vina_checkpoint
Storage: >5
Strategy: large CUDA/PyTorch/PyG/ESM/RDKit/OpenBabel/OpenMM/Vina SIF plus PocketGen checkpoint phase
Next: Build/cache the PocketGen CUDA PyTorch/PyG/ESM/RDKit/OpenBabel/OpenMM/Vina shared SIF, obtain checkpoint.pt, then rerun the upstream 2p16 Slurm smoke before API wiring.

PocketGen source cloned from zaixizhang/PocketGen rev 37d826cb1622b33b5411bdf0b0d08737233d7328. Real GPU Slurm job 390 ran generate_new.py against examples and failed immediately due missing runtime packages (torch, torch_geometric, esm, vina, lmdb, easydict, tqdm) and missing checkpoint.pt from upstream Google Drive; no generated scientific artifacts. 2026-07-05 SOP triage: backend only has small shared SIFs and no PocketGen checkpoint; prior Slurm job 390 failed on missing torch, torch_geometric, esm, vina, lmdb, easydict, tqdm, and checkpoint.pt. Reclassified from Smoke Pending to Need >5GB for the specialized CUDA chemistry/model runtime bundle.