diffdock
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
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