pytdc-therapeutics-data-commons

Therapeutics Data Commons (TDC) AI-ready drug discovery datasets. Curated ADME, toxicity, DTI, DDI with scaffold/cold splits, standardized metrics, molecular oracles, and ADMET benchmarks for therapeutic ML and property prediction. For chemical database queries use chembl-database-bioactivity; for featurization use molfeat.

Independent GitHub snapshot · Automated classification · Original documentation governs