torchdrug
About
Graph-based drug discovery toolkit. Molecular property prediction (ADMET), protein modeling, knowledge graph reasoning, molecular generation, retrosynthesis, GNNs (GIN, GAT, SchNet), 40+ datasets, for PyTorch-based ML on molecules, proteins, and biomedical graphs.
Quick Install
Claude Code
Recommended/plugin add https://github.com/K-Dense-AI/claude-scientific-skillsgit clone https://github.com/K-Dense-AI/claude-scientific-skills.git ~/.claude/skills/torchdrugCopy and paste this command in Claude Code to install this skill
GitHub Repository
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