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pytdc

Therapeutics Data Commons. AI-ready drug discovery datasets (ADME, toxicity, DTI), benchmarks, scaffold splits, molecular oracles, for therapeutic ML and pharmacological prediction.

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# 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