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

Viewer • Updated Jan 13 • 123M • 372 • 6

jglaser/binding_affinity

Viewer • Updated Mar 12, 2022 • 3.67M • 1.33k • 20

jglaser/protein_ligand_contacts

Viewer • Updated Mar 15, 2022 • 20.8k • 40 • 6

jglaser/pdbbind_complexes

Viewer • Updated May 14, 2022 • 16.1k • 46 • 1

jglaser/pdb_protein_ligand_complexes

Updated Oct 13, 2022 • 208 • 7

djh992/pdbbind_complex_GB2022

Viewer • Updated Feb 20, 2023 • 14.9k • 21 • 1

alxfgh/PubChem10M_SELFIES

Viewer • Updated May 6, 2023 • 10M • 81 • 1

alxfgh/PubChem10M_SELFIES_Tokenized

Viewer • Updated Apr 30, 2023 • 4.99M • 19 • 2

datamol-io/safe-gpt

Viewer • Updated Jan 12 • 1.17B • 1.32k • 3

molvision/BACE-V-SMILES-2

Viewer • Updated Sep 29, 2025 • 303 • 9

molport/In-stock-Database

Viewer • Updated 19 days ago • 5.92M • 94

molport/In-stock-Building-Block-Database

Viewer • Updated 19 days ago • 868k • 43 • 1

molport/In-stock-Screening-Compound-Database

Viewer • Updated 19 days ago • 5.31M • 154 • 1

molport/Drug-like-Compound-Library

Viewer • Updated Sep 8, 2025 • 2.14M • 6

molvision/BBBP-V-SMILES-2

Viewer • Updated Oct 19, 2025 • 410 • 43

molvision/BACE-V-SMILES-4

Viewer • Updated Sep 29, 2025 • 303 • 11

molvision/BBBP-V-SMILES-4

Viewer • Updated Oct 22, 2025 • 410 • 13

molvision/CLINTOX-V-SMILES-2

Viewer • Updated Oct 22, 2025 • 298 • 48

molvision/CLINTOX-V-SMILES-4

Viewer • Updated Oct 22, 2025 • 298 • 17

Derify/antimalarial-classification

Viewer • Updated Sep 26, 2025 • 4.79k • 23

Derify/cocrystal-classification

Viewer • Updated Sep 26, 2025 • 1.48k • 24

Derify/covid-19-classification

Viewer • Updated Sep 26, 2025 • 2.6k • 4

molvision/TOX21-V-SMILES-2

Viewer • Updated Oct 22, 2025 • 1.56k • 46

molvision/TOX21-V-SMILES-4

Viewer • Updated Oct 22, 2025 • 1.56k • 10

molvision/ESOL-V-SMILES-2

Viewer • Updated Oct 22, 2025 • 220 • 15

molvision/ESOL-V-SMILES-4

Viewer • Updated Oct 22, 2025 • 220 • 8

molvision/ESOL-V-SMILES-0

Viewer • Updated Oct 22, 2025 • 220 • 9

gbyuvd/chemq3-molsim-sft-smiles

Viewer • Updated Oct 23, 2025 • 777k • 15

molvision/BBBP-V-Train

Viewer • Updated Oct 21, 2025 • 1.63k • 49

molvision/BACE-V-Train

Viewer • Updated Oct 21, 2025 • 1.21k • 10