Hugging Face
Models
Datasets
Spaces
Posts
Docs
Enterprise
Pricing
Log In
Sign Up
Edit Datasets filters
Main
Tasks
Libraries
Languages
Licenses
Other
1
Reset Other
SMILES
chemistry
biology
Synthetic
Other with no match
art
Trained with AutoTrain
code
medical
legal
finance
music
climate
Apply filters
Datasets
26
Full-text search
Edit filters
Sort: Trending
Active filters:
SMILES
Clear all
jglaser/binding_affinity
Viewer
•
Updated
Mar 12, 2022
•
3.67M
•
1.22k
•
14
djh992/pdbbind_complex_GB2022
Viewer
•
Updated
Feb 20, 2023
•
14.9k
•
85
•
1
jglaser/protein_ligand_contacts
Viewer
•
Updated
Mar 15, 2022
•
20.8k
•
133
•
6
jglaser/pdbbind_complexes
Viewer
•
Updated
May 14, 2022
•
16.1k
•
47
jglaser/pdb_protein_ligand_complexes
Updated
Oct 13, 2022
•
82
•
5
sagawa/pubchem-10m-canonicalized
Viewer
•
Updated
Sep 4, 2022
•
10M
•
37
•
1
sagawa/ZINC-canonicalized
Viewer
•
Updated
Sep 4, 2022
•
23M
•
43
BASF-AI/PubChemSMILESCanonDescPC
Viewer
•
Updated
Sep 23
•
2.05k
•
49
BASF-AI/PubChemSMILESCanonTitlePC
Viewer
•
Updated
Sep 23
•
2.05k
•
42
BASF-AI/PubChemSMILESIsoTitlePC
Viewer
•
Updated
Sep 23
•
2.05k
•
53
BASF-AI/CoconutSMILES2FormulaPC
Viewer
•
Updated
Oct 4
•
4k
•
44
BASF-AI/CoconutSmiles2NameBitextMining
Viewer
•
Updated
Sep 26
•
622k
•
40
BASF-AI/CoconutSMILES2FormulaBM
Viewer
•
Updated
Oct 3
•
4k
•
48
BASF-AI/CoconutSmiles2NameBitextMining2
Viewer
•
Updated
Sep 26
•
5k
•
50
molssiai-hub/pubchem-07-23-2024
Updated
Aug 30
•
138
•
1
BASF-AI/PubChemSMILESIsoTitleBM
Viewer
•
Updated
Sep 23
•
7.07k
•
45
BASF-AI/PubChemSMILESIsoDescBM
Viewer
•
Updated
Sep 23
•
7.07k
•
51
BASF-AI/PubChemSMILESCanonTitleBM
Viewer
•
Updated
Sep 23
•
15.5k
•
43
BASF-AI/PubChemSMILESCanonDescBM
Viewer
•
Updated
Sep 23
•
15.5k
•
46
scbirlab/lyu-wang-balius-singh-2019-ampc
Viewer
•
Updated
Oct 7
•
96.2M
•
481
scbirlab/lyu-wang-balius-singh-2019-d4
Viewer
•
Updated
Oct 7
•
116M
•
442
molssiai-hub/pubchem-10-15-2024
Updated
Oct 16
•
381
scbirlab/cyc-pep-6-12mer-70M-2024
Viewer
•
Updated
Nov 1
•
125M
•
729
scbirlab/steshin-2023-lohi
Viewer
•
Updated
Oct 31
•
119k
•
485
scbirlab/fang-2023-biogen-adme
Viewer
•
Updated
Oct 31
•
7.04k
•
70
scbirlab/cyc-pep-6-12mer-650M-2024
Viewer
•
Updated
Nov 4
•
1.2B
•
888