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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
main
binding_affinity
1.25 GB
1 contributor
History:
59 commits
jglaser
parse contact matrices from PDBbind and store in chunks
11e49b7
about 4 years ago
data
eliminate index
about 4 years ago
.gitattributes
Safe
52.8 kB
update to most recent DBs, add split without KRAS
over 4 years ago
README.md
Safe
2.88 kB
add to README
over 4 years ago
binding_affinity.py
Safe
6.1 kB
remove hack
about 4 years ago
bindingdb.ipynb
Safe
42.8 kB
convert dtype to float32
about 4 years ago
bindingdb_single.ipynb
Safe
36.9 kB
update notebooks
over 4 years ago
biolip.ipynb
Safe
20.4 kB
update to most recent DBs, add split without KRAS
over 4 years ago
biolip.py
Safe
1.48 kB
update to most recent DBs, add split without KRAS
over 4 years ago
biolip.slurm
Safe
187 Bytes
update to most recent DBs, add split without KRAS
over 4 years ago
combine_dbs.ipynb
Safe
71.3 kB
eliminate index
about 4 years ago
combine_predictions.py
Safe
203 Bytes
add deepcoy DEKOIS and DUDE predictions
almost 5 years ago
dcoid.py
Safe
2.28 kB
add D-COID data set
almost 5 years ago
dcoid.slurm
Safe
375 Bytes
add D-COID data set
almost 5 years ago
dcoid_combine.py
Safe
352 Bytes
add RF2 scoring for testing
almost 5 years ago
dcoid_rf2.py
Safe
2.11 kB
add RF2 scoring for testing
almost 5 years ago
dcoid_rf2.slurm
Safe
382 Bytes
add RF2 scoring for testing
almost 5 years ago
deepcoy_combine.py
Safe
1.59 kB
update predictions for D-COID and deepcoy/DEKOIS
almost 5 years ago
dekois_targets.txt
Safe
888 Bytes
update predictions for D-COID and deepcoy/DEKOIS
almost 5 years ago
dude.py
Safe
2.01 kB
add dude processing scripts
almost 5 years ago
dude.slurm
Safe
154 Bytes
add dude processing scripts
almost 5 years ago
dude_combine.py
Safe
246 Bytes
split DUD-E into smaller partitions
almost 5 years ago
dude_targets.txt
Safe
1.07 kB
update predictions for D-COID and deepcoy/DEKOIS
almost 5 years ago
moad.ipynb
Safe
28.4 kB
convert dtype to float32
about 4 years ago
moad.py
Safe
930 Bytes
Add README.md, notebooks and preprocessing scripts
almost 5 years ago
moad.slurm
Safe
182 Bytes
add slurm scripts
almost 5 years ago
pdbbind.ipynb
Safe
17.6 kB
convert dtype to float32
about 4 years ago
pdbbind.py
Safe
3.69 kB
parse contact matrices from PDBbind and store in chunks
about 4 years ago
pdbbind.slurm
Safe
160 Bytes
parse contact matrices from PDBbind and store in chunks
about 4 years ago
pdbbind_contacts.npy
0 Bytes
parse contact matrices from PDBbind and store in chunks
about 4 years ago
requirements.txt
Safe
56 Bytes
remove outliers
almost 5 years ago
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