diffdock
Pass
Audited by Gen Agent Trust Hub on Apr 9, 2026
Risk Level: SAFE
Full Analysis
- [COMMAND_EXECUTION]: The skill utilizes standard shell commands for environment management (Conda, Docker) and for running the docking inference engine. These commands are restricted to the intended functional scope of the tool.
- [EXTERNAL_DOWNLOADS]: The documentation points to reputable scientific repositories, including the official DiffDock GitHub repository and Docker images from MIT CSAIL researchers. It also recommends standard industry packages like fair-esm from Meta AI.
- [DYNAMIC_EXECUTION]: The environment diagnostic script
scripts/setup_check.pyemploys dynamic module loading to verify that required libraries are correctly installed. This is a common and safe implementation for software dependency checks where module names are predetermined within the script code. - [DATA_EXPOSURE]: The skill processes structured molecular data (PDB files, SMILES strings) and generates output in standard formats (SDF, CSV). Analysis of the scripts shows no patterns of unauthorized data access or exfiltration; all file operations are local to the user-defined results directory.
Audit Metadata