SELFIES
Datasets
All datasets matching “SELFIES”selfies-ids-cleanedPubChem-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/hheiden/PubChem-124M-SMILES-SELFIES-InChI-IUPAC.belka-selfies-idsbelka-selfies-train-cls-ftsmiles-selfies-pretrainPubChem-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… See the full description on the dataset page: https://huggingface.co/datasets/Bilsteen/PubChem-124M-SMILES-SELFIES-InChI-IUPAC.