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nfsrulesFR/mega-moledit-522K

Viewer • Updated Dec 4, 2025 • 1.04M • 15

nfsrulesFR/mega-moledit-large

Viewer • Updated Dec 4, 2025 • 57.7M • 13

SpectrumWorld/opendatalab-experimental-nmr-peaks

Viewer • Updated Dec 8, 2025 • 534k • 351 • 1

fedeotto/nmiracle-datasets

Updated Dec 10, 2025 • 29

Derify/safe_druglike_QED_Pfizer_11m

Viewer • Updated Jan 1 • 11.4M • 18

Derify/ReactionSmiles

Viewer • Updated Jan 22 • 3.44M • 164

Hbye2231/In-stock-Database

Viewer • Updated Jan 7 • 5.89M • 11

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

Viewer • Updated Jan 13 • 123M • 3.81k • 7

Carloriezo/MoE_expert_selection_trace

Viewer • Updated Jan 22 • 9.98M • 45

snehasis19/opendatalab-experimental-nmr-peaks

Viewer • Updated Feb 2 • 534k • 274

yunhengzounvidia/geomconf-rlvr

Viewer • Updated Feb 2 • 10k • 24

jpraise/Simeonov2008

Viewer • Updated Feb 4 • 14.2k • 11

SZU-ADDG/ZINC-Curated

Viewer • Updated Feb 22 • 553M • 3.81k • 2

levakrasnov/SoluBench

Viewer • Updated Mar 4 • 9.81k • 24

SZU-ADDG/MLM-Scaling-datasets

Preview • Updated Mar 17 • 1.43k

wirthal1990-tech/USDA-Phytochemical-Database-JSON

Viewer • Updated 9 days ago • 400 • 638 • 1

juppy44/chembl-full

Viewer • Updated Mar 23 • 1.98k • 23

introvoyz041/ZINC-Curated

Viewer • Updated Mar 25 • 553M • 590

th-laurel/PubChem-124M-SMILES-SELFIES-InChI-IUPAC

Viewer • Updated 28 days ago • 123M • 298

YinkaiW/pubchem-faiss-library

Updated 24 days ago • 189

lukaskim/ChEMBL-36

Viewer • Updated 18 days ago • 6.38M • 157

lukaskim/MappedCRD

Viewer • Updated 6 days ago • 4.26M • 96

Zhenghang04/DrugDiscovery_SMILES_Dataset

Updated 11 days ago • 82 • 3