sk Skill · K-Dense-AI
diffdock
DiffDock and DiffDock-L diffusion-based molecular docking. Use for blind protein-small-molecule pose prediction from a PDB file or sequence plus SMILES/SDF/MOL2, batch docking over a CSV of complexes, virtual screening triage, sampling multiple poses per complex, and reading the confidence score correctly. Also trigger on DiffDock, DiffDock-L, inference.py, confidence_model, samples_per_complex, ESM embedding…
Open on skills.sh ↗read 2026-09-17
- installs 8w
- 0
- 30-day movement
- starts with the next reading
- Related entries
- 5
- Connections
- 1
pythoncsvbashPython
- Host repository
- K-Dense-AI/drug-discovery-agent-skills
- Version
- 1.5
- Allowed tools
- Read Write Edit Bash Glob Grep
- Compatible with
- 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.
- Licence
- MIT
- Host stars
- 30
- Host language
- Python