Data Science & Analytics
PyTDC
Uses the PyTDC package (import tdc, Therapeutics Data Commons) to discover therapeutic ML tasks from tdc.metadata, plan and load approved datasets, apply task-aware splits (random, scaffold, cold_split, combination, time), run evaluator metrics, evaluate benchmark groups such as admet_group, and run bounded molecular-oracle scoring. Use when selecting a TDC task or dataset, planning a download-free split, scoring predictions with TDC evaluators, running a benchmark group evaluation, or checking dataset licenses and cache effects before downloading. Use when scoring molecules with TDC oracles like QED. Not for generic RDKit cheminformatics or training molecule generators.
- Publisher / source
- KalarisLabs/research-agent-skills (found on the CSV list)
- Upstream record
- KalarisLabs/research-agent-skills
- Version
- Version 2
- Published
- Publication review
- Approved for publication
- Content fingerprint
af33626385f22dee3cb64ac576ecc1eb1b680c91d0d0c1611aa6ed16ff15df6e