Downloads in the 30 and 7 days to October 10, 2026. Refreshed weekly.
Package Information
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Dependencies
- ase
- biotite
- click >=8.0.0
- datamol
- decorator
- e3nn
- fire
- hydra-colorlog
- hydra-core >=1.0.0
- lightning
- lightning-utilities
- matplotlib
- networkx
- numpy
- omegaconf
- pandas
- psutil
- pytorch-lightning
- pyyaml
- rdkit
- rich
- rootutils
- scikit-learn
- scipy
- seaborn
- tensordict
- torchmetrics
- tqdm
- wandb
48 optional dependencies
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biopython[bio]extra == "bio"
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black>=22.0.0[dev]extra == "dev"
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dgl[flowmol]extra == "flowmol"
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dscribe[data]extra == "data"
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flake8>=5.0.0[dev]extra == "dev"
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furo>=2024.1.29[docs]extra == "docs"
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isort>=5.10.0[dev]extra == "dev"
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mendeleev[data]extra == "data"
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morfeus-ml[analyze]extra == "analyze"
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mypy>=1.0.0[dev]extra == "dev"
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myst-parser>=3.0[docs]extra == "docs"
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oddt[bio]extra == "bio"
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open3d[analyze]extra == "analyze"
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openbabel>=3.2.0[data]extra == "data"
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openbabel>=3.2.0[analyze]extra == "analyze"
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posebusters>=0.5.1[analyze]extra == "analyze"
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posecheck[analyze]extra == "analyze"
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pre-commit>=2.20.0[dev]extra == "dev"
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pytest>=7.0.0[test]extra == "test"
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pytest>=7.0.0[dev]extra == "dev"
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pytest-cov>=4.0.0[test]extra == "test"
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pytest-cov>=4.0.0[dev]extra == "dev"
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pytest-mock>=3.8.0[test]extra == "test"
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rmsd[analyze]extra == "analyze"
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safetensors[data]extra == "data"
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scikit-image[shape]extra == "shape"
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sphinx>=7.4[docs]extra == "docs"
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sphinx-autoapi>=3.1[docs]extra == "docs"
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sphinx-copybutton>=0.5[docs]extra == "docs"
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sphinx-design>=0.6[docs]extra == "docs"
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sphinx-sitemap>=2.6[docs]extra == "docs"
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torch==2.6.0[gpu]extra == "gpu"
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torch==2.6.0[cpu]extra == "cpu"
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torch-cluster[gpu]extra == "gpu"
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torch-cluster[cpu]extra == "cpu"
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torch-geometric[cpu]extra == "cpu"
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torch-geometric[gpu]extra == "gpu"
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torch-scatter[gpu]extra == "gpu"
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torch-scatter[cpu]extra == "cpu"
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torch-sparse[gpu]extra == "gpu"
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torch-sparse[cpu]extra == "cpu"
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torch-spline-conv[gpu]extra == "gpu"
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torch-spline-conv[cpu]extra == "cpu"
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torchaudio==2.6.0[cpu]extra == "cpu"
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torchaudio==2.6.0[gpu]extra == "gpu"
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torchvision==0.21.0[cpu]extra == "cpu"
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torchvision==0.21.0[gpu]extra == "gpu"
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trimesh[shape]extra == "shape"