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Summary:
ATOMSCI AMPL is an open-source Python package for molecular property prediction in drug discovery.
Latest version:
1.8.1
Required dependencies:
bokeh
|
bravado
|
deepchem
|
imbalanced-learn
|
imblearn
|
lightgbm
|
lightning
|
maestrowf
|
matplotlib
|
matplotlib-venn
|
mordred
|
numpy
|
optuna
|
pyarrow
|
pydantic
|
pyyaml
|
rdkit
|
scikit-learn
|
scipy
|
seaborn
|
setuptools
|
umap-learn
|
xgboost
Optional dependencies:
dgl
|
dgllife
|
ipython
|
joblib
|
pandas
|
pygments
|
sphinx
|
sphinx-rtd-theme
|
tensorflow
|
tensorflow-cpu
|
tensorflow-macos
|
tensorflow-metal
|
torch
|
torch-geometric
|
torchdata
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