Hugging Face
Models
Datasets
Spaces
Posts
Docs
Solutions
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
•
1.18k
•
14
djh992/pdbbind_complex_GB2022
Viewer
•
Updated
Feb 20, 2023
•
14.9k
•
83
•
1
jglaser/protein_ligand_contacts
Viewer
•
Updated
Mar 15, 2022
•
20.8k
•
61
•
6
jglaser/pdbbind_complexes
Viewer
•
Updated
May 14, 2022
•
16.1k
•
72
jglaser/pdb_protein_ligand_complexes
Updated
Oct 13, 2022
•
119
•
5
sagawa/pubchem-10m-canonicalized
Viewer
•
Updated
Sep 4, 2022
•
10M
•
128
•
1
sagawa/ZINC-canonicalized
Viewer
•
Updated
Sep 4, 2022
•
23M
•
65
BASF-AI/PubChemSMILESCanonDescPC
Viewer
•
Updated
Sep 23
•
2.05k
•
22
BASF-AI/PubChemSMILESCanonTitlePC
Viewer
•
Updated
Sep 23
•
2.05k
•
29
BASF-AI/PubChemSMILESIsoTitlePC
Viewer
•
Updated
Sep 23
•
2.05k
•
43
BASF-AI/CoconutSMILES2FormulaPC
Viewer
•
Updated
Oct 4
•
4k
•
22
BASF-AI/CoconutSmiles2NameBitextMining
Viewer
•
Updated
Sep 26
•
622k
•
37
BASF-AI/CoconutSMILES2FormulaBM
Viewer
•
Updated
Oct 3
•
4k
•
26
BASF-AI/CoconutSmiles2NameBitextMining2
Viewer
•
Updated
Sep 26
•
5k
•
25
molssiai-hub/pubchem-07-23-2024
Updated
Aug 30
•
47
•
1
BASF-AI/PubChemSMILESIsoTitleBM
Viewer
•
Updated
Sep 23
•
7.07k
•
25
BASF-AI/PubChemSMILESIsoDescBM
Viewer
•
Updated
Sep 23
•
7.07k
•
23
BASF-AI/PubChemSMILESCanonTitleBM
Viewer
•
Updated
Sep 23
•
15.5k
•
20
BASF-AI/PubChemSMILESCanonDescBM
Viewer
•
Updated
Sep 23
•
15.5k
•
27
scbirlab/lyu-wang-balius-singh-2019-ampc
Viewer
•
Updated
Oct 7
•
96.2M
•
33
scbirlab/lyu-wang-balius-singh-2019-d4
Viewer
•
Updated
Oct 7
•
116M
•
40
molssiai-hub/pubchem-10-15-2024
Updated
29 days ago
•
224
scbirlab/cyc-pep-6-12mer-70M-2024
Viewer
•
Updated
13 days ago
•
125M
•
32
scbirlab/steshin-2023-lohi
Viewer
•
Updated
14 days ago
•
119k
•
13
scbirlab/fang-2023-biogen-adme
Viewer
•
Updated
14 days ago
•
7.04k
•
14
scbirlab/cyc-pep-6-12mer-650M-2024
Viewer
•
Updated
10 days ago
•
1.2B
•
31