Pytdc

Need clean, benchmark-ready datasets for drug discovery ML? This gives you instant access to TDC's curated collections covering ADME properties, toxicity, drug-target interactions, and molecular generation tasks. The standardized interface means you can load any dataset with the same three-line pattern, and it handles the annoying stuff like scaffold splits and cold-split protocols that pharma ML actually needs. Comes with 22 datasets in the ADMET benchmark group alone, plus molecular oracles for property optimization. If you're tired of scraping and cleaning pharmacological data from ten different sources with inconsistent formats, this is the obvious choice. The scaffold splitting and proper train-test separation are worth it alone.