Binding ddG

secondsPaperCodeProduction Ready

Binding ddG prediction of protein complexes

Readiness

Readiness: Production Ready
Smoke: passed
Artifacts: passed
Production: production_ready_cpu_mode
Storage: <5
Strategy: compiled/binary SIF or shared python312_slim + ext3 overlay
Next: Validate user-uploaded WT/mutant PDB pair from the web UI and add optional GPU path if needed.

SOP validation used upstream Binding-ddG revision 742ebc4252db7fc0ce8b492f441252e1b2c5f230 at /media/nik/seagate_nik/bio_server/tools/binding-ddg/source with env /home/nik/bio_server_venvs/binding_ddg_py310_mamba. Worker Slurm job 327 and API Slurm job 340 completed on CPU. Benchmark example_wt.pdb vs example_mut.pdb predicted ddG -0.30. Adapter monkeypatches torch.load map_location=cpu because upstream checkpoint was serialized on CUDA. Artifacts include results.csv, wild_type.pdb, mutant.pdb, summary.json, stdout/stderr, and Slurm logs.