sk Skill · K-Dense-AI
autodock-vina
Structure-based docking with AutoDock Vina, Vinardo, and AutoDock4 through the Meeko toolchain. Use this skill to define a docking box, prepare receptors and ligands as PDBQT, run single or batch docking, rescore, and interpret affinities, poses, and ligand efficiency. Covers box definition from a reference ligand or pocket residues, protonation and tautomer decisions, flexible side chains, exhaustiveness and seeds,…
Open on skills.sh ↗read 2026-09-18
- installs 8w
- 0
- 30-day movement
- starts with the next reading
- Related entries
- 1
- Connections
- 1
bashPython
- Host repository
- K-Dense-AI/drug-discovery-agent-skills
- Version
- 1.0
- Allowed tools
- Read Write Edit Bash
- Compatible with
- or pip install vina 1.2.7) and Meeko 0.7+ (pip install meeko) on PATH, SMILES input also needs molscrub. CPU only, no GPU or API key required.
- Licence
- MIT
- Host stars
- 30
- Host language
- Python