numpy<3,>=1.24
networkx<4,>=3
Cython<4,>=3
onnxruntime<2,>=1.19
pandas<4,>=2
thermo<1,>=0.4
cclib<2,>=1.8
periodictable<3,>=1.7
scipy<2,>=1.10
rich<16,>=13
PubChemPy<2,>=1
tqdm<5,>=4.65
rdkit<2027,>=2025.9
matplotlib<4,>=3.8
cairosvg<3,>=2.7
Pillow<13,>=10
packaging<27,>=23
openpyxl<4,>=3.1
huggingface_hub<2,>=0.28

[:python_version < "3.10"]
openbabel-wheel<3.2,>=3.1.1.23

[:python_version >= "3.10"]
openbabel<3.3,>=3.2.1

[all]
beautifulsoup4<5,>=4.12
e3nn<1,>=0.5
gpytorch<2,>=1.11
h5py<4,>=3.9
lightgbm<5,>=4
lightning<3,>=2.2
onnx<2,>=1.18
optuna<5,>=3.5
peft<1,>=0.10
pyDOE2<2,>=1.3
pytorch-lightning<3,>=2.2
requests<3,>=2.31
scikit-learn<2,>=1.3
shap<1,>=0.44
sympy<2,>=1.12
tabulate<1,>=0.9
torch<3,>=2.1
torch-cluster<2,>=1.6
torch-geometric<3,>=2.5
torch-scatter<3,>=2.1
torchmetrics<2,>=1.3
typing-extensions<5,>=4.7
xgboost<4,>=2

[complexformer]
torch<3,>=2.1
torch-geometric<3,>=2.5
lightning<3,>=2.2
pytorch-lightning<3,>=2.2
torchmetrics<2,>=1.3
scikit-learn<2,>=1.3
optuna<5,>=3.5
peft<1,>=0.10
e3nn<1,>=0.5
torch-cluster<2,>=1.6
torch-scatter<3,>=2.1
typing-extensions<5,>=4.7

[datasets]
requests<3,>=2.31
beautifulsoup4<5,>=4.12
h5py<4,>=3.9
torch<3,>=2.1
torch-geometric<3,>=2.5

[dev]
build<2,>=1.2
coverage<8,>=7
pytest<10,>=7
ruff<1,>=0.11
twine<7,>=5

[dev:python_version < "3.11"]
tomli<3,>=2

[legacy-search]
sympy<2,>=1.12

[onnx-export]
onnx<2,>=1.18
torch<3,>=2.1
torch-geometric<3,>=2.5
tabulate<1,>=0.9

[optimize]
scikit-learn<2,>=1.3
torch<3,>=2.1
gpytorch<2,>=1.11
shap<1,>=0.44
xgboost<4,>=2
lightgbm<5,>=4
optuna<5,>=3.5
pyDOE2<2,>=1.3

[pymol]
numpy<2,>=1.26.4
