pytdc

SKILL.md

PyTDC (Therapeutics Data Commons)

Overview

PyTDC is an open-science platform providing AI-ready datasets and benchmarks for drug discovery and development. Access curated datasets spanning the entire therapeutics pipeline with standardized evaluation metrics and meaningful data splits, organized into three categories: single-instance prediction (molecular/protein properties), multi-instance prediction (drug-target interactions, DDI), and generation (molecule generation, retrosynthesis).

When to Use This Skill

This skill should be used when:

Working with drug discovery or therapeutic ML datasets

Benchmarking machine learning models on standardized pharmaceutical tasks

Predicting molecular properties (ADME, toxicity, bioactivity)

Predicting drug-target or drug-drug interactions

Generating novel molecules with desired properties

Accessing curated datasets with proper train/test splits (scaffold, cold-split)

Using molecular oracles for property optimization

Installation & Setup