omh-molecular-docking
Pass
Audited by Gen Agent Trust Hub on Nov 9, 2026
Risk Level: SAFE
Full Analysis
- [SAFE]: The skill implements rigorous input validation and resource management to ensure safe execution.
- The
dock.pyscript uses a custom, restrictive PDBQT parser that validates molecular structures, atom counts (128 for ligands, 30,000 for receptors), and coordinate values before processing. - Path handling is secure; the script explicitly rejects symlink components to prevent directory traversal or unauthorized file access, with limited exceptions for standard macOS system temporary directories.
- The toolkit enforces resource limits including CPU usage (capped at 2), memory-based file size limits (4 MiB), and mandatory host-enforced timeouts.
- The skill performs no network operations, hardcoded credential storage, or automated package installations. Dependencies like AutoDock Vina and NumPy must be manually provisioned by the operator in an isolated environment.
- Provenance is maintained via SHA-256 hashing of all inputs and helper scripts, recorded in a manifest for replayability and verification.
Audit Metadata