autodock-vina
From the author
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, redocking validation, and virtual screening over compound libraries. Also trigger on vina, smina, gnina, mk_prepare_ligand, mk_prepare_receptor, mk_export, scrub.py, PDBQT, autogrid4, docking box, or binding-pose prediction.
Install
npx skills add K-Dense-AI/drug-discovery-agent-skills --skill autodock-vina -a claude-code
Installs to .claude/skills/autodock-vina/ · Each command fetches the skill straight from GitHub with the open skills CLI.
Byte-identical to the scanned commit, with the repository’s licence and a SOURCE.txt.
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