Dataset · Hugging Face

lukaskim/ChEMBL-36

Name: ChEMBL-36
Creator: lukaskim
License: cc-by-sa-4.0
Keywords: license:cc-by-sa-4.0, size_categories:1M<n<10M, format:parquet, format:optimized-parquet, modality:tabular, modality:text, library:datasets, library:dask, library:polars, library:mlcroissant, region:us, chemistry, drug-discovery, biology, smiles

ChEMBL 36 ChEMBL 36 converted to HuggingFace datasets format. Source data is from the ChEMBL database (EMBL-EBI), a manually curated database of bioactive molecules with drug-like properties. Dataset configs molecules (~2.4M rows) All compounds in ChEMBL with canonical SMILES representations. Column Type Description chembl_id string ChEMBL compound identifier canonical_smiles string Canonical SMILES representation standard_inchi… See the full description on the dataset page: https://huggingface.co/datasets/lukaskim/ChEMBL-36.

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Author / organization	lukaskim
License (as declared)	cc-by-sa-4.0
Downloads	424 (as reported by Hugging Face)
Likes	1
Created	11 April 2026
Last updated at source	14 July 2026

chemistrydrug-discoverybiologysmilesproteinsbioactivity

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