torchdrug
TorchDrug
Overview
TorchDrug is a comprehensive PyTorch-based machine learning toolbox for drug discovery and molecular science. Apply graph neural networks, pre-trained models, and task definitions to molecules, proteins, and biological knowledge graphs, including molecular property prediction, protein modeling, knowledge graph reasoning, molecular generation, retrosynthesis planning, with 40+ curated datasets and 20+ model architectures.
When to Use This Skill
This skill should be used when working with:
Data Types:
- SMILES strings or molecular structures
- Protein sequences or 3D structures (PDB files)
- Chemical reactions and retrosynthesis
- Biomedical knowledge graphs
- Drug discovery datasets
Tasks:
- Predicting molecular properties (solubility, toxicity, activity)
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