diffdock
This skill wraps the DiffDock tool for predicting 3D binding poses of small molecules to proteins using diffusion models. It handles PDB files or protein sequences and SMILES strings or ligand files, outputs multiple ranked poses with confidence scores, and supports batch processing for virtual screening. It clearly states it predicts poses, not binding affinity.
Packaged view
This page reorganizes the original catalog entry around fit, installability, and workflow context first. The original raw source lives below.
Install command
npx @skill-hub/cli install k-dense-ai-claude-scientific-skills-diffdock
Repository
Skill path: scientific-skills/diffdock
This skill wraps the DiffDock tool for predicting 3D binding poses of small molecules to proteins using diffusion models. It handles PDB files or protein sequences and SMILES strings or ligand files, outputs multiple ranked poses with confidence scores, and supports batch processing for virtual screening. It clearly states it predicts poses, not binding affinity.
Open repositoryBest for
Primary workflow: Research & Ops.
Technical facets: Data / AI.
Target audience: AI/ML teams looking for install-ready agent workflows..
License: Unknown.
Original source
Catalog source: SkillHub Club.
Repository owner: K-Dense-AI.
This is still a mirrored public skill entry. Review the repository before installing into production workflows.
What it helps with
- Install diffdock into Claude Code, Codex CLI, Gemini CLI, or OpenCode workflows
- Review https://github.com/K-Dense-AI/claude-scientific-skills before adding diffdock to shared team environments
- Use diffdock for ai/ml workflows
Works across
Favorites: 0.
Sub-skills: 0.
Aggregator: No.