tqdm
loguru
joblib
filelock
fsspec>=2021.9
s3fs>=2021.9
gcsfs>=2021.9
pandas
numpy
scipy
torch
datamol>=0.8.0
pyyaml
platformdirs
matplotlib
h5py
pyarrow
pydantic>=2.0.0
platformdirs
scikit-learn
packaging
pmapper
mordredcommunity
python-dotenv

[all]
dgl
dgllife
graphormer-pretrained
tokenizers<0.13.2
transformers
fcd_torch
nglview
ipywidgets

[dev]
molfeat[test]
molfeat[all]
molfeat[docs]

[dgl]
dgl
dgllife

[docs]
mkdocs
mike
mdx_truly_sane_lists
mkdocs-material>=7.1.1
mkdocs-jupyter
mkdocstrings
mkdocstrings-python
markdown-include

[fcd]
fcd_torch

[graphormer]
graphormer-pretrained

[test]
pytest>=6.0
pytest-dotenv
pytest-cov
pytest-xdist
black>=22
ruff

[transformer]
tokenizers<0.13.2
transformers
sentencepiece

[viz]
nglview
ipywidgets
