diffdock
DiffDock and DiffDock-L molecular docking. Use for protein-small-molecule pose prediction from PDB or sequence plus SMILES/SDF/MOL2, batch docking, virtual screening, and pose-confidence interpretation. Not for binding affinity prediction.
- Version
- 1.3
- License
- MIT license
- Compatibility
- Requires the DiffDock repository, Python 3.9 environment from upstream environment.yml or the official Docker image, RDKit, PyTorch/PyG, and optional CUDA GPU acceleration. Current guidance targets DiffDock v1.1.3 / DiffDock-L.
Pinned to revision 70a605012eee, so it is the text this page describes rather than whatever the author pushed since.
Pre-approved tools experimental
Experimental field. Support varies between clients, so this list is what the author declared, not what your client will enforce.
- Read
- Write
- Edit
- Bash
- Glob
- Grep
Files
- skills/diffdock/SKILL.md
- skills/diffdock/assets/batch_template.csv
- skills/diffdock/assets/custom_inference_config.yaml
- skills/diffdock/references/confidence_and_limitations.md
- skills/diffdock/references/parameters_reference.md
- skills/diffdock/references/workflows_examples.md
- skills/diffdock/scripts/analyze_results.py
- skills/diffdock/scripts/prepare_batch_csv.py
- skills/diffdock/scripts/setup_check.py
Every link opens the file at its source, pinned to the revision this page describes.