Hugging Face
Models
Datasets
Spaces
Buckets
new
Docs
Enterprise
Pricing
Website
Tasks
HuggingChat
Collections
Languages
Organizations
Community
Blog
Posts
Daily Papers
Learn
Discord
Forum
GitHub
Solutions
Team & Enterprise
Hugging Face PRO
Enterprise Support
Inference Providers
Inference Endpoints
Storage Buckets
Log In
Sign Up
Datasets:
jglaser
/
binding_affinity
like
20
Modalities:
Tabular
Text
Size:
1M - 10M
Tags:
molecules
chemistry
SMILES
Libraries:
Datasets
Croissant
Dataset card
Data Studio
Files
Files and versions
xet
Community
2
fad2eb6
binding_affinity
239 MB
1 contributor
History:
41 commits
jglaser
update dataset to only inclulde Ki/Kd (but not IC50/EC50)
fad2eb6
almost 5 years ago
data
update dataset to only inclulde Ki/Kd (but not IC50/EC50)
almost 5 years ago
.gitattributes
51.6 kB
update predictions for D-COID and deepcoy/DEKOIS
almost 5 years ago
README.md
2.07 kB
update README
about 5 years ago
binding_affinity.py
7.8 kB
make smiles canonical
almost 5 years ago
bindingdb.ipynb
35.5 kB
update dataset to only inclulde Ki/Kd (but not IC50/EC50)
almost 5 years ago
biolip.ipynb
19.5 kB
update dataset to only inclulde Ki/Kd (but not IC50/EC50)
almost 5 years ago
biolip.py
1.49 kB
Add README.md, notebooks and preprocessing scripts
about 5 years ago
biolip.slurm
188 Bytes
add slurm scripts
almost 5 years ago
combine_dbs.ipynb
58.1 kB
update dataset to only inclulde Ki/Kd (but not IC50/EC50)
almost 5 years ago
combine_predictions.py
203 Bytes
add deepcoy DEKOIS and DUDE predictions
almost 5 years ago
dcoid.py
2.28 kB
add D-COID data set
almost 5 years ago
dcoid.slurm
375 Bytes
add D-COID data set
almost 5 years ago
dcoid_combine.py
352 Bytes
add RF2 scoring for testing
almost 5 years ago
dcoid_rf2.py
2.11 kB
add RF2 scoring for testing
almost 5 years ago
dcoid_rf2.slurm
382 Bytes
add RF2 scoring for testing
almost 5 years ago
deepcoy_combine.py
1.59 kB
update predictions for D-COID and deepcoy/DEKOIS
almost 5 years ago
dekois_targets.txt
888 Bytes
update predictions for D-COID and deepcoy/DEKOIS
almost 5 years ago
dude.py
2.01 kB
add dude processing scripts
almost 5 years ago
dude.slurm
154 Bytes
add dude processing scripts
almost 5 years ago
dude_combine.py
246 Bytes
split DUD-E into smaller partitions
almost 5 years ago
dude_targets.txt
1.07 kB
update predictions for D-COID and deepcoy/DEKOIS
almost 5 years ago
moad.ipynb
19.2 kB
update dataset to only inclulde Ki/Kd (but not IC50/EC50)
almost 5 years ago
moad.py
930 Bytes
Add README.md, notebooks and preprocessing scripts
about 5 years ago
moad.slurm
182 Bytes
add slurm scripts
almost 5 years ago
pdbbind.ipynb
11 kB
update dataset to only inclulde Ki/Kd (but not IC50/EC50)
almost 5 years ago
pdbbind.py
1.18 kB
Add README.md, notebooks and preprocessing scripts
about 5 years ago
pdbbind.slurm
162 Bytes
add slurm scripts
almost 5 years ago
requirements.txt
56 Bytes
remove outliers
about 5 years ago
