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Author:
Brandon J. Bongers, Willem Jespers
Summary:
A collection of scripts to handle the Papyrus bioactivity dataset
Latest version:
3.0.2
Required dependencies:
click
|
colorama
|
defusedxml
|
fake-useragent
|
ipywidgets
|
mordred
|
numpy
|
pandas
|
polars
|
prodec
|
pyarrow
|
pystow
|
rdkit
|
requests
|
scikit-learn
|
tqdm
|
xgboost
Optional dependencies:
cupy-cuda12x
|
fpsim2
|
papyrus-scripts
|
parameterized
|
pytest
|
skorch
|
tables
|
torch
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