About
DiffDock predicts 3D binding poses for protein-ligand complexes from PDB files and SMILES strings, generating confidence scores for each prediction. It supports virtual screening and is designed for structure-based drug design tasks, but does not predict binding affinity. Developers can use it for accurate molecular docking and pose ranking in drug discovery workflows.
Quick Install
Claude Code
Recommendednpx skills add overtimepog/AgentTheo -a claude-code/plugin add https://github.com/overtimepog/AgentTheogit clone https://github.com/overtimepog/AgentTheo.git ~/.claude/skills/diffdockCopy and paste this command in Claude Code to install this skill
GitHub Repository
Frequently asked questions
What is the diffdock skill?
diffdock is a Claude Skill by overtimepog. Skills package instructions and resources that Claude loads on demand, so Claude can perform diffdock-related tasks without extra prompting.
How do I install diffdock?
Use the install commands on this page: add diffdock to Claude Code as a plugin, or clone its repository into your skills directory, then restart Claude so it picks up the skill.
What category does diffdock belong to?
diffdock is in the Design category, tagged design.
Is diffdock free to use?
Yes. diffdock is listed on AIMCP and free to install. It runs inside Claude, so no separate service account is required to use the skill itself.
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