TorchDrug (Claude Skill)

PyTorch-native graph neural networks for molecules and proteins.

   
Type Claude Skill
Supplier K-Dense Inc. (community OSS)
Availability GA — part of the actively maintained K-Dense scientific-agent-skills collection
Pricing Free / OSS (Apache-2.0)
Capabilities Read/Write — Claude runs the skill’s Python locally (Bash), not as an MCP tool

How to install

  • Also packaged in the SciAgent-Skills collection (jaechang-hits (community OSS, CC BY 4.0)): clone jaechang-hits/SciAgent-Skills and run /plugin install sciagent-skills in Claude Code (or copy skills/structural-biology-drug-discovery/torchdrug into ~/.claude/skills/).
  • Claude Code / Claude.ai — Skills CLI (recommended): 
    npx skills add K-Dense-AI/scientific-agent-skills

    Installs the K-Dense collection; enable the torchdrug skill when prompted. Works across Claude Code, Cursor, and Codex via the Agent Skills spec (requires Node ≥ 18).

  • Claude Code / Claude Desktop — manual clone: 
    git clone https://github.com/K-Dense-AI/scientific-agent-skills
cp -r scientific-agent-skills/skills/torchdrug ~/.claude/skills/

    Project-scoped alternative: copy into .claude/skills/ instead of ~/.claude/skills/. The skill declares its own Python dependencies in its SKILL.md; install them (the K-Dense skills generally use uv / pip) when prompted on first use.

What it does

PyTorch-native graph neural networks for molecules and proteins. Use when building custom GNN architectures for drug discovery, protein modeling, or knowledge graph reasoning. Best for custom model development, protein property prediction, retrosynthesis. For pre-trained models and diverse featurizers use deepchem; for benchmark datasets use pytdc.

Primary use cases: building custom GNN architectures for drug discovery, protein modeling, or knowledge graph reasoning.

Notes

Distributed as a SKILL.md (plus code examples) in the K-Dense collection — Claude executes it locally via Bash/Python rather than as an MCP server. Upstream license: Apache-2.0. The skill name to enable after install is torchdrug.

Sources

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