diffdock
No security findings. Scanned 1 time, most recently 2026-10-21.
Second scanner: NVIDIA SkillSpector
The two scanners disagree: Cisco found nothing and SkillSpector says do not install. One of them has a blind spot here; read the skill before trusting either. How the two scanners compare across the whole corpus: Two scanners, one corpus.
What this skill does
Predicts protein-small-molecule binding poses with DiffDock and DiffDock-L from PDB or sequence plus SMILES/SDF/MOL2. Covers batch docking, pose triage, confidence interpretation, and validation. Use for molecular docking and virtual-screening pose generation, not binding-affinity prediction.
- Package
- 9 files, 59 KB
- SKILL.md
- 1386 words, 12+ sections
- Code
- Python (3)
- Allowed tools
ReadWriteEditBashGlobGrep- License
- MIT license
- Compatibility
- Requires the upstream DiffDock v1.1.3 repository/environment (Python 3.9.18, PyTorch 1.13.1, fair-esm 2.0.0, RDKit/PyG) or its Docker image. Network and disk space for model weights; CUDA required by upstream sequence-folding path. Bundled CSV helper needs pandas and RDKit.
SKILL.md covers: DiffDock: protein-small-molecule docking · Verified scope · Set up the upstream environment · Prepare traceable inputs · Single pair · Batch and ensemble runs · Replace all example rows with the real inputs; run validation from inference CWD. · Change sampling safely · Inspect completion and poses · Limits and troubleshooting · Method citations · Citing Scientific Agent Skills
Findings
No findings. SAFE
What is in the package
| File | Kind | Size |
|---|---|---|
SKILL.md | doc | 12 KB |
assets/batch_template.csv | data | 410 B |
assets/custom_inference_config.yaml | config | 1.1 KB |
references/confidence_and_limitations.md | doc | 4.8 KB |
references/parameters_reference.md | doc | 5.2 KB |
references/workflows_examples.md | doc | 4.8 KB |
scripts/analyze_results.py | script | 12 KB |
scripts/prepare_batch_csv.py | script | 11 KB |
scripts/setup_check.py | script | 8.7 KB |
External hosts referenced
github.com arxiv.org docs.openmm.org doi.org export.arxiv.org huggingface.co posebusters.readthedocs.io
Hostnames that appear in the skill's files. Referencing a host is not a finding; compare against the findings above and the skill's stated purpose.
Package contents recorded 2026-10-22 at commit 593377bb0487. The scan above ran against the version current at scan time; the two can differ if the skill has since been updated.
What we checked
- Static analyzer. Pattern rules over SKILL.md and bundled files: known-bad commands, exfiltration URLs, secrets, obfuscation.
- Bytecode analyzer.
- Pipeline analyzer.
- Correlation analyzer.
- Behavioral analyzer. Checks what the skill asks the agent to do against what its description claims it does.
- Trigger analyzer. Looks for instructions that fire on conditions the user did not ask for.
What we did not check
- Runtime behaviour. The skill was not executed; findings come from reading its files.
- Anything fetched at install or run time, including remote scripts, package dependencies, and URLs the skill tells the agent to open.
- Content the analyzers cannot read: images, binaries, and some non-English text.
- Known scanner bypass classes. See the methodology and limitations page.
Sources
- Repository: https://github.com/K-Dense-AI/scientific-agent-skills
- Raw scan result: skills-diffdock-scan.json
- Badge for your README:
- Request a re-scan