diffdock
About
DiffDock is a diffusion-based AI skill for predicting 3D binding poses of small molecule ligands to protein targets, using PDB files or SMILES strings. It provides confidence scores and supports virtual screening for structure-based drug design, but does not predict binding affinity. Developers should use it for high-accuracy molecular docking tasks in computational chemistry and drug discovery workflows.
Quick Install
Claude Code
Recommendednpx skills add K-Dense-AI/claude-scientific-skills -a claude-code/plugin add https://github.com/K-Dense-AI/claude-scientific-skillsgit clone https://github.com/K-Dense-AI/claude-scientific-skills.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 K-Dense-AI. 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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