Structure method
Repair structures and compare conformational ensembles
Use one workspace for checksum-bound structure preparation with PDBFixer and collective pairwise RMSD analysis with the original pyRMSD QCP kernel.
Method details
Input checks
- PDB input only; client file paths and remote PDB identifiers are not accepted
- Repair: up to 20 structures and 20 MB total input
- RMSD: 2–200 structures with identical ordered atom identities after selection
- Primary model and primary alternate location only for RMSD correspondence
Expected results
- Repaired structure Dataset — Publish each repaired PDB as a new immutable Artifact with source lineage, before/after counts, operations, and checksums.
- Pairwise RMSD evidence — Publish every structure pair, RMSD in Å, atom count, selection, atom-identity digest, and pyRMSD method identity.
- Native result — Keep the complete independently verified response as an immutable JSON Artifact.
Example result
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