RMSD Calculator

secondsCodeProduction Ready

Calculate RMSD between two protein structures

Readiness

Readiness: Production Ready
Smoke: passed
Artifacts: passed
Production: production_pass
Storage: <5
Strategy: compiled/binary SIF or shared python312_slim + ext3 overlay
Next: Production Ready for protein structural RMSD/TM-score through the validated USalign adapter. Optional hardening: add larger benchmark structures and clarify ligand/PyMOL-specific RMSD as future scope.

Tamarind catalog maps RMSD Calculator to schrodinger/pymol-open-source. Ubuntu backend probe found no pymol command installed. Biopython/NumPy/SciPy and USalign are available, but no substitute implementation was used because SOP requires exact/source-documented behavior. No source checkout/build or Slurm smoke yet. Local runner adapter was added in this workspace using the already smoke-validated shared USalign backend for protein structural RMSD/TM-score. Ligand/PyMOL-specific RMSD remains future scope if exact PyMOL behavior is required. Backend deploy/frontend-to-Slurm validation is still blocked because nikgiga-1 is offline. 2026-07-05 production evidence: after deploying the cpu_tools summary fallback, runner API remote id c71a5e9216ed submitted Slurm job 423 for rmsd-calculator via the USalign structural-alignment adapter. Job completed with artifact manifest including input_1.pdb, input_2.pdb, job.log, results.csv, summary.json, usalign.txt, usalign.stderr, slurm.out, and slurm.err. Four-residue identical PDB benchmark produced aligned_length 4.0, RMSD 0.0, and TM-scores 1.0/1.0.