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)