Edit Datasets filters

Datasets

41

Full-text search

Active filters: molecules

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

Viewer • Updated 16 days ago • 123M • 223 • 4

jglaser/binding_affinity

Viewer • Updated Mar 12, 2022 • 3.67M • 1.29k • 19

jglaser/protein_ligand_contacts

Viewer • Updated Mar 15, 2022 • 20.8k • 28 • 6

jglaser/pdbbind_complexes

Viewer • Updated May 14, 2022 • 16.1k • 33 • 1

jglaser/pdb_protein_ligand_complexes

Updated Oct 13, 2022 • 158 • 7

djh992/pdbbind_complex_GB2022

Viewer • Updated Feb 20, 2023 • 14.9k • 8 • 1

alxfgh/PubChem10M_SELFIES

Viewer • Updated May 6, 2023 • 10M • 103 • 1

alxfgh/PubChem10M_SELFIES_Tokenized

Viewer • Updated Apr 30, 2023 • 4.99M • 10 • 2

datamol-io/safe-gpt

Viewer • Updated 16 days ago • 1.17B • 752 • 3

molvision/BACE-V-SMILES-2

Viewer • Updated Sep 29, 2025 • 303 • 323

molport/In-stock-Database

Viewer • Updated 15 days ago • 5.92M • 84

molport/In-stock-Building-Block-Database

Viewer • Updated 15 days ago • 864k • 42 • 1

molport/In-stock-Screening-Compound-Database

Viewer • Updated 15 days ago • 5.32M • 50 • 1

molport/Drug-like-Compound-Library

Viewer • Updated Sep 8, 2025 • 2.14M • 3

molvision/BBBP-V-SMILES-2

Viewer • Updated Oct 19, 2025 • 410 • 118

molvision/BACE-V-SMILES-4

Viewer • Updated Sep 29, 2025 • 303 • 4

molvision/BBBP-V-SMILES-4

Viewer • Updated Oct 22, 2025 • 410 • 25

molvision/CLINTOX-V-SMILES-2

Viewer • Updated Oct 22, 2025 • 298 • 179

molvision/CLINTOX-V-SMILES-4

Viewer • Updated Oct 22, 2025 • 298 • 5

Derify/antimalarial-classification

Viewer • Updated Sep 26, 2025 • 4.79k • 31

Derify/cocrystal-classification

Viewer • Updated Sep 26, 2025 • 1.48k • 40

Derify/covid-19-classification

Viewer • Updated Sep 26, 2025 • 2.6k • 9

molvision/TOX21-V-SMILES-2

Viewer • Updated Oct 22, 2025 • 1.56k • 73

molvision/TOX21-V-SMILES-4

Viewer • Updated Oct 22, 2025 • 1.56k • 3

molvision/ESOL-V-SMILES-2

Viewer • Updated Oct 22, 2025 • 220 • 58

molvision/ESOL-V-SMILES-4

Viewer • Updated Oct 22, 2025 • 220 • 2

molvision/ESOL-V-SMILES-0

Viewer • Updated Oct 22, 2025 • 220 • 6

gbyuvd/chemq3-molsim-sft-smiles

Viewer • Updated Oct 23, 2025 • 777k • 7

molvision/BBBP-V-Train

Viewer • Updated Oct 21, 2025 • 1.63k • 122

molvision/BACE-V-Train

Viewer • Updated Oct 21, 2025 • 1.21k • 68