th-laurel/

PubChem-124M-SMILES-SELFIES-InChI-IUPAC

	PubChem-124M-Canonicalized-SELFIES-InChI-IUPAC




	
	Dataset Summary

This dataset contains ~124 million chemical structures sourced from PubChem (as of Jan 2026), processed into a clean, machine-learning-ready Parquet format. Unlike raw XML/JSON dumps or standard CSVs, this dataset provides a unified, tabular structure that joins multiple chemical identifiers and descriptors into a single sharded resource:

SMILES: Raw and RDKit-Canonicalized. SELFIES: Pre-computed 100% robust… See the full description on the dataset page: https://huggingface.co/datasets/th-laurel/PubChem-124M-SMILES-SELFIES-InChI-IUPAC.