Relative Binding Free Energy

PaperCodeNeed >5GB

Relative energy of protein-ligand complexes

Readiness

Readiness: Need >5GB
Smoke: passed
Artifacts: passed
Production: needs_verified_source_plus_gpu_biosimspace_tensorflow_runtime
Storage: >5
Strategy: shared python312_slim.sif + tool ext3 overlay
Next: Process in the >5GB GPU/runtime lane: obtain verified RBFENN source externally, then build BioSimSpace/TensorFlow GPU container and run benchmark through Slurm.

SOP agent identified upstream michellab/RBFENN master revision e164147909fef7c1d810ccb3ab76a5f7a24f0fb7 for Relative Binding Free Energy. Working path /media/nik/seagate_nik/bio_server/tools/relative-binding-free-energy contains only partial/incomplete archive RBFENN-e164147909fef7c1d810ccb3ab76a5f7a24f0fb7.tar.gz (~158M); no valid extracted source tree. Git clone hung before resolving HEAD and archive download was interrupted. No env installed. Upstream appears notebook/reproduction oriented and likely requires CUDA/GPU, BioSimSpace, and tensorflow-gpu >=2.6.0; shared slim Python is insufficient. No Slurm benchmark or artifacts. 2026-07-10T22:37:32+08:00 continuation attempt: retried RBFENN source acquisition on backend under /media/nik/seagate_nik/bio_server/tools/relative-binding-free-energy. Shallow git clone did not produce a usable checkout; GitHub codeload/archive transfer was stopped after creating an oversized/incomplete RBFENN-main.zip (~571 MB) without a valid extracted source tree. No CLI/API or Slurm smoke could be inspected. Remains blocked on clean source acquisition plus BioSimSpace/TensorFlow GPU runtime. 2026-07-10T22:55:53+08:00 SOP reclassification: moved from Production Blocked to Need >5GB because requires clean source plus GPU BioSimSpace/TensorFlow runtime; not a small local adapter/blocker anymore.