sk Skill · dralkh
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.
Open on skills.sh ↗read 2026-09-16
- installs 8w
- 0
- 30-day movement
- starts with the next reading
- Related entries
- 5
- Connections
- 6
pythonbashcsvTypeScript
- Host repository
- dralkh/iktinah
- Version
- 1.1
- 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 license
- Host stars
- 78
- Host language
- TypeScript