numpy
matplotlib
scikit-learn
networkx>=3.0
statsmodels
scipy>=1.16
seaborn
bokeh
IPython
pandas>=2.1
setuptools>=64.0
huggingface_hub>=0.16.0
drawSvg~=2.0
openpyxl
glycorender[png]~=0.2.5

[all]
torch_geometric
torch
xgboost
glyles~=1.2.3a0
pubchempy
requests
py3Dmol

[chem]
glyles~=1.2.3a0
pubchempy
requests
py3Dmol

[dev]
nbdev
torch_geometric
torch
xgboost
glyles~=1.2.3a0
pubchempy
requests
py3Dmol
pytest
glycontact>=0.3.3

[ml]
torch_geometric
torch
xgboost
