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Dependencies
- biotite
- click >=8.0.0
- datamol
- decorator
- e3nn
- fire
- hydra-colorlog
- hydra-core >=1.0.0
- lightning
- matplotlib
- networkx
- numpy
- omegaconf
- pandas
- psutil
- pyyaml
- rich
- rootutils
- scikit-learn
- scipy
- seaborn
- tensordict
- torchmetrics
- tqdm
- wandb
43 optional dependencies
- ase[analyze]
- ase[data]
- black[dev]
- dscribe[data]
- flake8[dev]
- isort[dev]
- mendeleev[data]
- morfeus-ml[analyze]
- mypy[dev]
- myst-parser[docs]
- open3d[analyze]
- openbabel-wheel[data]
- openbabel-wheel[analyze]
- posebusters[analyze]
- posecheck[analyze]
- pre-commit[dev]
- pytest[test]
- pytest[dev]
- pytest-cov[test]
- pytest-cov[dev]
- pytest-mock[test]
- rdkit-pypi[data]
- rdkit-pypi[analyze]
- rmsd[analyze]
- safetensors[data]
- sphinx[docs]
- sphinx-rtd-theme[docs]
- torch[gpu]
- torch[cpu]
- torch-cluster[cpu]
- torch-cluster[gpu]
- torch-geometric[gpu]
- torch-geometric[cpu]
- torch-scatter[gpu]
- torch-scatter[cpu]
- torch-sparse[cpu]
- torch-sparse[gpu]
- torch-spline-conv[gpu]
- torch-spline-conv[cpu]
- torchaudio[gpu]
- torchaudio[cpu]
- torchvision[cpu]
- torchvision[gpu]