chem-solution-md
Pass
Audited by Gen Agent Trust Hub on Jun 19, 2026
Risk Level: SAFE
Full Analysis
- [SAFE]: The skill successfully implements its stated scientific purpose without any detected malicious patterns or security vulnerabilities.
- [COMMAND_EXECUTION]: The script
scripts/build_solvation_box.pyuses thepymatgenlibrary to execute thepackmolbinary for molecular configuration. This is a legitimate and documented scientific requirement for the described workflow. - [EXTERNAL_DOWNLOADS]: The skill relies on standard, well-known scientific Python packages (e.g., ase, rdkit, pymatgen) and requires the
packmolbinary to be present on the system. It does not perform any unverified or hidden network downloads at runtime. - [SAFE]: Regarding indirect prompt injection surface analysis: (1) Ingestion points:
scripts/build_solvation_box.py(via SMILES and structure files) andscripts/analyze_solution_md.py(via ASE trajectories). (2) Boundary markers: Absent. (3) Capability inventory: Subprocess execution ofpackmoland local file writing to research directories. (4) Sanitization: Relies on standard library parsers (RDKit, ASE). The risk is negligible as it follows standard scientific data processing practices.
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