drug-redocking-rmsd
Pass
Audited by Gen Agent Trust Hub on Jun 19, 2026
Risk Level: SAFECOMMAND_EXECUTION
Full Analysis
- [COMMAND_EXECUTION]: The skill provides a Python script (
scripts/compute_rmsd.py) for thedrugdisc-agentenvironment. This script is designed to process molecular coordinate files (PDB, SDF, PDBQT) and perform geometric calculations. - [SAFE]: The script implements security best practices by validating that the reference ligand and the docked poses represent the same chemical compound using InChIKey connectivity checks before performing calculations, preventing erroneous or misleading results from mismatched data.
- [SAFE]: File access is restricted to the local filesystem for reading molecular data and writing results to a user-specified output directory. No network operations or unauthorized system modifications were found.
- [SAFE]: The skill uses established open-source scientific libraries (RDKit, Meeko) for chemistry informatics tasks.
Audit Metadata