drug-protein-ligand-md
Pass
Audited by Gen Agent Trust Hub on Jun 19, 2026
Risk Level: SAFE
Full Analysis
- [SAFE]: The skill implements a legitimate scientific computing task (Molecular Dynamics) using the well-established OpenMM library. It handles scientific file formats (PDB, XML) and follows standard practices for simulation state management.
- [DATA_EXFILTRATION]: The provided example provenance file (md_provenance.json) contains absolute file paths from the author's local development environment. While this constitutes a minor information leak regarding local directory structure, it is common in scientific examples and does not involve the exfiltration of sensitive user data or credentials.
- [COMMAND_EXECUTION]: The skill provides instructions for executing a Python script with various arguments. The script (run_md.py) uses standard Python libraries for file path management and does not execute arbitrary shell commands or user-provided strings as code.
- [SAFE]: The script uses OpenMM's domain-specific XmlSerializer to load system definitions. This is the intended design of the library for loading serialized simulation objects and does not pose a general-purpose dynamic code execution risk.
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