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Scientific
T

torchdrug

Graph-based drug discovery toolkit.

Category

Scientific

Author

davila7

Updated

Jan 2026

Tags

5

Install Command

claude skill add davila7/claude-code-templates

Description

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.

Tags

drug discoverymolecular predictionPyTorchGNNsbiomedical

Information

Developerdavila7
CategoryScientific
CreatedJan 15, 2026
UpdatedJan 15, 2026

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