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Datasets:
jglaser
/
binding_affinity
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8
Tags:
molecules
chemistry
SMILES
Croissant
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binding_affinity
1 contributor
History:
59 commits
jglaser
parse contact matrices from PDBbind and store in chunks
11e49b7
about 2 years ago
data
eliminate index
about 2 years ago
.gitattributes
52.8 kB
update to most recent DBs, add split without KRAS
over 2 years ago
README.md
2.88 kB
add to README
over 2 years ago
binding_affinity.py
6.1 kB
remove hack
about 2 years ago
bindingdb.ipynb
42.8 kB
convert dtype to float32
about 2 years ago
bindingdb_single.ipynb
36.9 kB
update notebooks
about 2 years ago
biolip.ipynb
20.4 kB
update to most recent DBs, add split without KRAS
over 2 years ago
biolip.py
1.48 kB
update to most recent DBs, add split without KRAS
over 2 years ago
biolip.slurm
187 Bytes
update to most recent DBs, add split without KRAS
over 2 years ago
combine_dbs.ipynb
71.3 kB
eliminate index
about 2 years ago
combine_predictions.py
203 Bytes
add deepcoy DEKOIS and DUDE predictions
almost 3 years ago
dcoid.py
2.28 kB
add D-COID data set
almost 3 years ago
dcoid.slurm
375 Bytes
add D-COID data set
almost 3 years ago
dcoid_combine.py
352 Bytes
add RF2 scoring for testing
almost 3 years ago
dcoid_rf2.py
2.11 kB
add RF2 scoring for testing
almost 3 years ago
dcoid_rf2.slurm
382 Bytes
add RF2 scoring for testing
almost 3 years ago
deepcoy_combine.py
1.59 kB
update predictions for D-COID and deepcoy/DEKOIS
almost 3 years ago
dekois_targets.txt
888 Bytes
update predictions for D-COID and deepcoy/DEKOIS
almost 3 years ago
dude.py
2.01 kB
add dude processing scripts
almost 3 years ago
dude.slurm
154 Bytes
add dude processing scripts
almost 3 years ago
dude_combine.py
246 Bytes
split DUD-E into smaller partitions
almost 3 years ago
dude_targets.txt
1.07 kB
update predictions for D-COID and deepcoy/DEKOIS
almost 3 years ago
moad.ipynb
28.4 kB
convert dtype to float32
about 2 years ago
moad.py
930 Bytes
Add README.md, notebooks and preprocessing scripts
almost 3 years ago
moad.slurm
182 Bytes
add slurm scripts
almost 3 years ago
pdbbind.ipynb
17.6 kB
convert dtype to float32
about 2 years ago
pdbbind.py
3.69 kB
parse contact matrices from PDBbind and store in chunks
about 2 years ago
pdbbind.slurm
160 Bytes
parse contact matrices from PDBbind and store in chunks
about 2 years ago
pdbbind_contacts.npy
0 Bytes
parse contact matrices from PDBbind and store in chunks
about 2 years ago
requirements.txt
56 Bytes
remove outliers
almost 3 years ago
