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 Show more