SMILES
Datasets
All datasets matching “SMILES”smiles-transformers
smiles-transformers dataset
TODO: Add references to the datasets we curated
dataset features
name: text
Molecule SMILES : string
name: formula
Molecular formula : string
name: NumHDonors
Number of hidrogen bond donors : int
name: NumHAcceptors
Number of hidrogen bond acceptors : int
name: MolLogP
Wildman-Crippen LogP : float
name: NumHeteroatoms
Number of hetero atoms: int
name: RingCount
Number of rings : int
name: NumRotatableBonds
Number of rotable… See the full description on the dataset page: https://huggingface.co/datasets/maykcaldas/smiles-transformers.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/hheiden/PubChem-124M-SMILES-SELFIES-InChI-IUPAC.Smiles2Dockhttps://arxiv.org/pdf/2406.05738
chemnlp_iupac_smiles
Dataset Card for "chemnlp_iupac_smiles"
More Information needed
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… See the full description on the dataset page: https://huggingface.co/datasets/Bilsteen/PubChem-124M-SMILES-SELFIES-InChI-IUPAC.zinc20_smiles
Dataset Card for "zinc20_smiles"
More Information needed