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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.
#machine-learning#data-analysis#drug-discovery#pytorch#graph-neural-networks
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Repositorydavila7/claude-code-templates
Stars22,267
Last UpdatedMar 7, 2026
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