pytdc
Therapeutics Data Commons. AI-ready drug discovery datasets (ADME, toxicity, DTI), benchmarks, scaffold splits, molecular oracles, for therapeutic ML and pharmacological prediction.
npx skills add FreedomIntelligence/OpenClaw-Medical-Skills --skill pytdc --agent claude-code
Same command for any agent — swap --agent for codex, cursor, copilot.
Weekly change comes from our own snapshots, not the repository page — it measures attention, not adoption.
# 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 Install PyTDC using pip: ```bash uv pip install PyTDC ``` To upgrade to the latest version: ```bash uv pip install PyTDC --upgrade ``` Core dependencies (automatically installed): - nump
- Overview
- When to Use This Skill
- Installation & Setup
- Quick Start
- Single-Instance Prediction Tasks
- Available Task Categories
- Data Format
- Multi-Instance Prediction Tasks
- Generation Tasks
- 1. Molecular Generation (MolGen)
- 2. Retrosynthesis (RetroSyn)
- 3. Paired Molecule Generation
- Benchmark Groups
- ADMET Benchmark Group
uv pip install PyTDC uv pip install PyTDC --upgrade
What does the pytdc skill do?
Therapeutics Data Commons. AI-ready drug discovery datasets (ADME, toxicity, DTI), benchmarks, scaffold splits, molecular oracles, for therapeutic ML and pharmacological prediction.
How do I install it?
Run `npx skills add FreedomIntelligence/OpenClaw-Medical-Skills --skill pytdc --agent claude-code` — it drops the skill into your project so the agent can pick it up. Swap the --agent value for codex, cursor or copilot if you use one of those.
Where does this skill come from?
From FreedomIntelligence/OpenClaw-Medical-Skills, a repository with 2,909 stars. We read it straight from the repository tree rather than a submitted listing, so what you see here is what is actually published.
Is a popular skill a good skill?
Not necessarily. Stars measure attention, not adoption — a repository can trend for a week and be abandoned. That is why we show the weekly change from our own snapshots next to the total, instead of a single flattering number.