PyTDC (Therapeutics Data Commons)
Overview
PyTDC is an open-science platform providing AI-ready datasets and benchmarks for drug discovery. It organizes therapeutics data into three categories: single-instance prediction (molecular/protein properties), multi-instance prediction (drug-target interactions), and generation (molecule design, retrosynthesis). All datasets come with standardized splits, evaluation metrics, and molecular oracles.
When to Use
- Loading curated ADME, toxicity
[Description truncada. Veja o README completo no GitHub.]