diffdock

Name: diffdock
Author: K-Dense-AI

Diffusion-based molecular docking. Predict protein-ligand binding poses from PDB/SMILES, confidence scores, virtual screening, for structure-based drug design. Not for affinity prediction.

diffdock

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---
name: diffdock
description: Diffusion-based molecular docking. Predict protein-ligand binding poses from PDB/SMILES, confidence scores, virtual screening, for structure-based drug design. Not for affinity prediction.
license: MIT license
metadata:
    skill-author: K-Dense Inc.
---

# DiffDock: Molecular Docking with Diffusion Models

## Overview

DiffDock is a diffusion-based deep learning tool for molecular docking that predicts 3D binding poses of small molecule ligands to protein targets

How to Use

Recommended: Install to project (local)

mkdir -p .claude/skills
curl -o .claude/skills/diffdock.md \
  https://raw.githubusercontent.com/K-Dense-AI/claude-scientific-skills/main/scientific-skills/diffdock/SKILL.md

Skill is scoped to this project only. Add .claude/skills/ to your .gitignoreif you don't want to commit it.

Alternative: Clone full repo

git clone https://github.com/K-Dense-AI/claude-scientific-skills

Then reference at scientific-skills/diffdock/SKILL.md