tqdm>=4.66
loguru>=0.7
joblib>=1.3
filelock>=3.13
fsspec[http]>=2024.3
pandas>=2.2
scipy>=1.11
datamol>=0.13.0
pyyaml>=6
platformdirs>=4
pydantic>=2.7
scikit-learn>=1.6
packaging>=23.2
pmapper>=1.1
rdkit>=2024.9.1

[:platform_system != "Darwin" or platform_machine != "x86_64"]
numpy>=1.26
torch>=2.5

[:platform_system == "Darwin" and platform_machine == "x86_64"]
numpy<2,>=1.26
torch<2.3,>=2.2.2

[all]
huggingface-hub>=0.34
safetensors>=0.6
sentencepiece>=0.2
selfies>=2.1
fcd_torch>=1.0.7
h5py>=3.10
pyarrow>=15
s3fs>=2024.3
gcsfs>=2024.3
mordredcommunity>=2.0.7
matplotlib>=3.8
nglview>=3.1
ipywidgets>=8.1
torch_geometric>=2.6

[all:platform_system != "Darwin" or platform_machine != "x86_64"]
transformers<6,>=4.57

[all:platform_system == "Darwin" and platform_machine == "x86_64"]
transformers<5,>=4.57

[cache]
h5py>=3.10
pyarrow>=15

[cloud]
s3fs>=2024.3
gcsfs>=2024.3

[dev]
black[jupyter]>=25
build>=1.2
pre-commit>=4
ruff>=0.11
twine>=6

[docs]
markdown-include>=0.8.1
mdx-truly-sane-lists>=1.3
mike>=2
mkdocs>=1.6
mkdocs-jupyter>=0.25
mkdocs-material>=9.5
mkdocs-material-extensions>=1.3
mkdocstrings[python]>=0.30

[fcd]
fcd_torch>=1.0.7

[mordred]
mordredcommunity>=2.0.7

[pyg]
torch_geometric>=2.6

[selfies]
selfies>=2.1

[test]
selfies>=2.1
pytest>=8
pytest-cov>=6
pytest-timeout>=2.3
pytest-xdist>=3.6
h5py>=3.10
pyarrow>=15
mordredcommunity>=2.0.7
matplotlib>=3.8

[transformer]
huggingface-hub>=0.34
safetensors>=0.6
sentencepiece>=0.2
selfies>=2.1

[transformer:platform_system != "Darwin" or platform_machine != "x86_64"]
transformers<6,>=4.57

[transformer:platform_system == "Darwin" and platform_machine == "x86_64"]
transformers<5,>=4.57

[viz]
matplotlib>=3.8
nglview>=3.1
ipywidgets>=8.1
