R-Group Enumeration

1-5 minutesCodeProduction Ready

Generate molecular libraries from scaffold + R-group fragments

Readiness

Readiness: Production Ready
Smoke: passed
Artifacts: passed
Production: production_pass
Storage: <5
Strategy: validated; shared RDKit environment via host/shared venv
Next: Expose scaffold SMILES, R-group CSV upload, maximum enumeration cap, dedupe, and descriptor filters in the frontend.

RDKit-backed mapped scaffold/R-group enumeration validated through Slurm job 239 in 0.179s. Benchmark scaffold c1cc([*:1])ccc1 plus four mapped R groups produced toluene, phenol, chlorobenzene, and aniline with CSV/SDF artifacts.