VirtuDockDL

PaperCodeNeeds Token/License

Deep learning virtual screening pipeline combining GNN ligand prioritization, OpenMM protein refinement, and AutoDock Vina docking

Readiness

Readiness: Needs Token/License
Smoke: not_tested
Artifacts: not_applicable
Production: needs_supplied_virtudockdl_model_artifact
Storage: <5
Strategy: blocked pending reproducible VirtuDockDL model.pth/workflow artifact
Next: Locate/supply VirtuDockDL model.pth/best_model.pth or reproducible trained artifact; then build RDKit/OpenMM/DGL/PyTorch/Vina runtime and smoke.

No obvious large model/database dependency identified; validate upstream docs before install. 2026-07-05 SOP batch recheck: backend inventory found no staged VirtuDockDL source/model/runtime/artifacts/runner. Upstream pipeline requires PyTorch/RDKit/OpenMM/DGL/Vina and loads model.pth, but README does not document how to obtain the model artifact. Reclassified from Smoke Pending to Production Blocked. 2026-07-10T22:37:32+08:00 continuation recheck: no model.pth/best_model.pth or documented reproducible trained checkpoint is staged. Runtime work is premature until the model artifact/workflow is pinned. 2026-07-10T22:55:53+08:00 SOP reclassification: moved from Production Blocked to Needs Token/License because repo/workflow references model checkpoint but no public/staged model artifact exists.