Dataset · Hugging Face

unum-cloud/USearchMolecules

Name: USearchMolecules
Creator: unum-cloud
License: apache-2.0
Keywords: task_categories:feature-extraction, license:apache-2.0, size_categories:10B<n<100B, format:parquet, modality:tabular, modality:text, modality:3d, library:datasets, library:dask, library:polars, library:mlcroissant, library:pandas, region:us, chemistry, molecules

USearch Molecules 7'132'507'184 small molecules with 2D fingerprints, 3D conformers and shape descriptors, indexed for real-time similarity search. Start with example: 2 million molecules drawn from all three sources, 4 GB, carrying everything the larger subsets do. Config Molecules Source example 2'000'000 drawn from the three below, not additive pubchem 115'627'267 NCBI PubChem gdb13 977'468'267 University of Bern GDB13 real 6'039'411'650 Enamine REAL… See the full description on the dataset page: https://huggingface.co/datasets/unum-cloud/USearchMolecules.

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Author / organization	unum-cloud
License (as declared)	apache-2.0
Downloads	160 (as reported by Hugging Face)
Likes	2
Created	31 July 2026
Last updated at source	27 August 2026

chemistrymoleculesdrug-discoverycheminformaticssmilesconformersmolecular-fingerprintssimilarity-searchvector-search3dtabularpandasdaskusearchrdkitnumkong

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