pytdc
Use Therapeutics Data Commons through the PyTDC Python package for registry discovery, approved dataset access, task-aware splits (scaffold, cold-start, temporal, combination), evaluator metrics, benchmark groups, and bounded molecular-oracle workflows. Use this skill to find which TDC datasets exist for a therapeutic task, load them with a split that does not leak, score predictions with the task's own official metric rather than a generic one, and run benchmark groups reproducibly. Also trigger on PyTDC, Therapeutics Data Commons, tdc.single_pred, tdc.multi_pred, ADMET Benchmark Group, scaffold split, get_split, or molecular oracles such as GSK3B, JNK3 and DRD2.
- Version
- 1.2
- License
- MIT
- Compatibility
- Requires uv, CPython 3.11, PyTDC 1.1.15, and setuptools 80.9.0 for its legacy pkg_resources runtime import. Dataset, benchmark, checkpoint, and remote-oracle operations require network/storage review and explicit user approval.
Pinned to revision f67572246d9b, so it is the text this page describes rather than whatever the author pushed since.
Pre-approved tools experimental
Experimental field. Support varies between clients, so this list is what the author declared, not what your client will enforce.
- Read
- Write
- Edit
- Bash
Files
- skills/pytdc/SKILL.md
- skills/pytdc/references/datasets.md
- skills/pytdc/references/oracles.md
- skills/pytdc/references/sources.md
- skills/pytdc/references/utilities.md
- skills/pytdc/scripts/_common.py
- skills/pytdc/scripts/benchmark_evaluation.py
- skills/pytdc/scripts/cache_audit.py
- skills/pytdc/scripts/discover_metadata.py
- skills/pytdc/scripts/load_and_split_data.py
- skills/pytdc/scripts/molecular_generation.py
Every link opens the file at its source, pinned to the revision this page describes.