Hugging Face
Models
Datasets
Spaces
Buckets
new
Docs
Enterprise
Pricing
Log In
Sign Up
Edit Datasets filters
Main
Tasks
Libraries
Languages
Licenses
Other
1
Reset Other
light novel
art
Synthetic
medical
code
biology
finance
legal
chemistry
agent
music
climate
Apply filters
Datasets
49
Full-text search
Edit filters
Sort: Trending
Active filters:
molecules
Clear all
jglaser/binding_affinity
Viewer
•
Updated
Mar 12, 2022
•
3.67M
•
1.9k
•
20
jglaser/protein_ligand_contacts
Viewer
•
Updated
Mar 15, 2022
•
20.8k
•
138
•
8
jglaser/pdbbind_complexes
Viewer
•
Updated
May 14, 2022
•
16.1k
•
545
•
1
jglaser/pdb_protein_ligand_complexes
Updated
Oct 13, 2022
•
1.94k
•
7
djh992/pdbbind_complex_GB2022
Viewer
•
Updated
Feb 20, 2023
•
14.9k
•
164
•
1
alxfgh/PubChem10M_SELFIES
Viewer
•
Updated
May 6, 2023
•
10M
•
169
•
1
alxfgh/PubChem10M_SELFIES_Tokenized
Viewer
•
Updated
Apr 30, 2023
•
4.99M
•
21
•
2
datamol-io/safe-gpt
Viewer
•
Updated
Jan 12
•
1.17B
•
2.01k
•
4
molvision/BACE-V-SMILES-2
Viewer
•
Updated
Sep 29, 2025
•
303
•
21
molport/In-stock-Database
Viewer
•
Updated
about 18 hours ago
•
6.06M
•
62
molport/In-stock-Building-Block-Database
Viewer
•
Updated
about 18 hours ago
•
1.05M
•
40
•
1
molport/In-stock-Screening-Compound-Database
Viewer
•
Updated
about 18 hours ago
•
5.4M
•
115
•
1
molport/Drug-like-Compound-Library
Viewer
•
Updated
Sep 8, 2025
•
2.14M
•
7
molvision/BBBP-V-SMILES-2
Viewer
•
Updated
Oct 19, 2025
•
410
•
17
molvision/BACE-V-SMILES-4
Viewer
•
Updated
Sep 29, 2025
•
303
•
27
molvision/BBBP-V-SMILES-4
Viewer
•
Updated
Oct 22, 2025
•
410
•
73
molvision/CLINTOX-V-SMILES-2
Viewer
•
Updated
Oct 22, 2025
•
298
•
57
molvision/CLINTOX-V-SMILES-4
Viewer
•
Updated
Oct 22, 2025
•
298
•
18
Derify/antimalarial-classification
Viewer
•
Updated
Sep 26, 2025
•
4.79k
•
13
Derify/cocrystal-classification
Viewer
•
Updated
Sep 26, 2025
•
1.48k
•
27
Derify/covid-19-classification
Viewer
•
Updated
Sep 26, 2025
•
2.6k
•
38
molvision/TOX21-V-SMILES-2
Viewer
•
Updated
Oct 22, 2025
•
1.56k
•
9
molvision/TOX21-V-SMILES-4
Viewer
•
Updated
Oct 22, 2025
•
1.56k
•
12
molvision/ESOL-V-SMILES-2
Viewer
•
Updated
Oct 22, 2025
•
220
•
11
molvision/ESOL-V-SMILES-4
Viewer
•
Updated
Oct 22, 2025
•
220
•
26
molvision/ESOL-V-SMILES-0
Viewer
•
Updated
Oct 22, 2025
•
220
•
82
gbyuvd/chemq3-molsim-sft-smiles
Viewer
•
Updated
Oct 23, 2025
•
777k
•
103
molvision/BBBP-V-Train
Viewer
•
Updated
Oct 21, 2025
•
1.63k
•
64
molvision/BACE-V-Train
Viewer
•
Updated
Oct 21, 2025
•
1.21k
•
131
molvision/Clintox-V-Train
Viewer
•
Updated
Oct 21, 2025
•
1.04k
•
77
Previous
1
2
Next