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Datasets:
jglaser
/
binding_affinity
like
9
Tags:
molecules
chemistry
SMILES
Croissant
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1
d802ce7
binding_affinity
1 contributor
History:
34 commits
jglaser
add D-COID data set
d802ce7
almost 3 years ago
data
add D-COID data set
almost 3 years ago
.gitattributes
51.4 kB
add D-COID data set
almost 3 years ago
README.md
2.07 kB
update README
about 3 years ago
binding_affinity.py
7.79 kB
update loader script
about 3 years ago
bindingdb.ipynb
25.9 kB
update notebooks
almost 3 years ago
biolip.ipynb
17 kB
update notebooks
almost 3 years ago
biolip.py
1.49 kB
Add README.md, notebooks and preprocessing scripts
about 3 years ago
biolip.slurm
188 Bytes
add slurm scripts
almost 3 years ago
combine_dbs.ipynb
63.3 kB
update notebooks
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
383 Bytes
add D-COID data set
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
moad.ipynb
17.1 kB
update notebooks
almost 3 years ago
moad.py
930 Bytes
Add README.md, notebooks and preprocessing scripts
about 3 years ago
moad.slurm
182 Bytes
add slurm scripts
almost 3 years ago
pdbbind.ipynb
7.39 kB
update notebooks
almost 3 years ago
pdbbind.py
1.18 kB
Add README.md, notebooks and preprocessing scripts
about 3 years ago
pdbbind.slurm
162 Bytes
add slurm scripts
almost 3 years ago
requirements.txt
56 Bytes
remove outliers
about 3 years ago
