torchdrug

Features and purpose

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 start

Follow the repository instructions for this skill and your agent. Review the files and dependencies before adding it to your workflow.