Dataset · Hugging Face

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

Name: PubChem-124M-SMILES-SELFIES-InChI-IUPAC
Creator: Bilsteen
License: cc0-1.0
Keywords: task_categories:text-generation, task_categories:translation, task_categories:fill-mask, license:cc0-1.0, size_categories:100M<n<1B, format:parquet, modality:text, library:datasets, library:dask, library:polars, library:mlcroissant, region:us, chemistry, biology, molecules

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… See the full description on the dataset page: https://huggingface.co/datasets/Bilsteen/PubChem-124M-SMILES-SELFIES-InChI-IUPAC.

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Author / organization	Bilsteen
License (as declared)	cc0-1.0
Downloads	300 (as reported by Hugging Face)
Likes	0
Created	13 August 2026
Last updated at source	13 August 2026

chemistrybiologymoleculessmilesselfiesinchiiupacpubchem

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