Edit Datasets filters

Datasets

35

Full-text search

Active filters: smiles

zpn/zinc20

Preview • Updated Jan 6, 2023 • 410 • 15

alxfgh/PubChem10M_SELFIES

Viewer • Updated May 6, 2023 • 10M • 183 • 1

alxfgh/PubChem10M_SELFIES_Tokenized

Viewer • Updated Apr 30, 2023 • 4.99M • 14 • 2

datamol-io/safe-gpt

Viewer • Updated about 17 hours ago • 1.17B • 1.22k • 3

pvrancx/tyk2_fep

Viewer • Updated Dec 30, 2023 • 10k • 26

Derify/augmented_canonical_pubchem_13m

Viewer • Updated Sep 9, 2025 • 13.3M • 84

Derify/augmented_canonical_druglike_QED_43m

Viewer • Updated Sep 9, 2025 • 42.8M • 67

Derify/safe_druglike_QED_33m

Viewer • Updated Feb 24, 2025 • 33.6M • 55

Derify/safe_pubchem_10m

Viewer • Updated Feb 24, 2025 • 10.2M • 91

karina-zadorozhny/ATOMICA

Viewer • Updated Apr 28, 2025 • 343k • 76

jablonkagroup/chempile-mlift

Viewer • Updated Jul 27, 2025 • 51.5M • 2.63k • 11

ChemFM/MolLangBench

Viewer • Updated Nov 15, 2025 • 34.6k • 117 • 1

jablonkagroup/chempile-lift

Viewer • Updated Jul 26, 2025 • 176M • 2.49k • 6

Derify/pubchem_10m_genmol_similarity

Viewer • Updated Sep 9, 2025 • 21M • 126

futurehouse/ether0-benchmark

Viewer • Updated Jun 24, 2025 • 325 • 323 • 15

Derify/druglike

Viewer • Updated Sep 9, 2025 • 72M • 67

molport/In-stock-Database

Viewer • Updated 27 days ago • 5.89M • 101

molport/In-stock-Building-Block-Database

Viewer • Updated 27 days ago • 870k • 45 • 1

molport/In-stock-Screening-Compound-Database

Viewer • Updated 27 days ago • 5.28M • 50 • 1

Derify/msr-acc-tae25-regression

Viewer • Updated Sep 1, 2025 • 76.4k • 23

Derify/augmented_canonical_druglike_QED_Pfizer_15m

Viewer • Updated Sep 9, 2025 • 15.4M • 51

molport/Drug-like-Compound-Library

Viewer • Updated Sep 8, 2025 • 2.14M • 4

Derify/antimalarial-classification

Viewer • Updated Sep 26, 2025 • 4.79k • 27

Derify/cocrystal-classification

Viewer • Updated Sep 26, 2025 • 1.48k • 44

Derify/covid-19-classification

Viewer • Updated Sep 26, 2025 • 2.6k • 14

gbyuvd/chemq3-molsim-sft-smiles

Viewer • Updated Oct 23, 2025 • 777k • 1

summykai/chemistry-sft-ultra

Viewer • Updated 20 days ago • 1.37M • 28

jeffdekerj/bms-images-shards

Updated Nov 13, 2025 • 22

jeffdekerj/bms-images-shards-256

Updated Nov 14, 2025 • 15

nfsrulesFR/mega-moledit-522K

Viewer • Updated Dec 4, 2025 • 1.04M • 18