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.
安装
npx skills add K-Dense-AI/scientific-agent-skills --skill torchdrugnpx skills add K-Dense-AI/scientific-agent-skills --skill torchdrug -a claude-code -gnpx skills add K-Dense-AI/scientific-agent-skills --skill torchdrug -a codex -ggemini skills install https://github.com/K-Dense-AI/scientific-agent-skills.git --path scientific-skills/torchdruggh skill install K-Dense-AI/scientific-agent-skills torchdruggit clone --depth 1 https://github.com/K-Dense-AI/scientific-agent-skills /tmp/K-Dense-AI__scientific-agent-skills
mkdir -p ~/.claude/skills ~/.agents/skills
cp -R /tmp/K-Dense-AI__scientific-agent-skills/scientific-skills/torchdrug ~/.claude/skills/torchdrug # Claude Code
cp -R /tmp/K-Dense-AI__scientific-agent-skills/scientific-skills/torchdrug ~/.agents/skills/torchdrug # Codex, Cursor, Gemini CLI, Copilot, OpenCode