diffdock
Pass
Audited by Gen Agent Trust Hub on Apr 16, 2026
Risk Level: SAFEEXTERNAL_DOWNLOADSCOMMAND_EXECUTION
Full Analysis
- [EXTERNAL_DOWNLOADS]: The skill facilitates the download of external code and container images from established sources.
- Fetches the DiffDock codebase from the official GitHub repository (gcorso/DiffDock).
- References a Docker image from the Regina Barzilay Group at MIT CSAIL (rbgcsail/diffdock) via Docker Hub.
- References an online demo hosted on Hugging Face Spaces (reginabarzilaygroup/DiffDock-Web).
- [COMMAND_EXECUTION]: The skill instructs the agent to execute shell commands to run the molecular docking workflows.
- Includes standard Python execution for inference and data preparation scripts (e.g.,
python -m inference,python scripts/analyze_results.py). - Utilizes environment management tools like Conda and Docker for setup.
Audit Metadata