Downloads in the 30 and 7 days to October 10, 2026. Refreshed weekly.
Package Information
No reported malware or high/critical advisories · Details
The current version has no OSV.dev malware reports and no critical or high-severity vulnerabilities.
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Dependencies
- astor >=0.8
- atomworks <4,>=3.0.0
- attrs >=21.0
- attrs-strict <2,>=1.0
- biotite ==1.6.0
- cattrs >=22.0
- decorator >=4.0
- frozendict >=2.4
- hypothesis >=5.35
- llvmlite >=0.39
- networkx >=3.0
- numba >=0.56
- numpy >=1.25
- openbabel-wheel <4,>=3.1.1.23
- pandas <4,>=2.2
- pint <1,>=0.23
- psutil >=5.9
- pyarrow >=23.0.1
- pyyaml >=6.0
- rdkit >=2024.3.5
- requests <3,>=2.33
- scipy >=1.13.1
- sparse >=0.13
- toolz <2,>=0.12.0
- torch >=2.8
- typing-extensions <5,>=4.0
- typing-inspect >=0.9
31 optional dependencies
-
black==26.10.0[dev]extra == "dev"
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build>=1.2[dev]extra == "dev"
-
clang-format==23.1.2[dev]extra == "dev"
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flake8==7.4.1[dev]extra == "dev"
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ipykernel<8,>=6.29[docs]extra == "docs"
-
ipython>=8.0[dev]extra == "dev"
-
ipython>=8.0[docs]extra == "docs"
-
itables>=2.0[docs]extra == "docs"
-
linkify-it-py<3,>=2.0[docs]extra == "docs"
-
matplotlib<4,>=3.8[docs]extra == "docs"
-
myst-parser<6,>=4.0[docs]extra == "docs"
-
nbclient<1,>=0.10[docs]extra == "docs"
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nbformat<6,>=5.10[docs]extra == "docs"
-
nbsphinx<1,>=0.9[docs]extra == "docs"
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nvidia-cuda-cccl>=13[cuda]extra == "cuda"
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nvidia-cuda-nvcc>=13[cuda]extra == "cuda"
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pre-commit>=4.0[dev]extra == "dev"
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py3dmol<3,>=2.4[docs]extra == "docs"
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pydata-sphinx-theme<1,>=0.16[docs]extra == "docs"
-
pypandoc-binary<2,>=1.15[docs]extra == "docs"
-
pytest>=8.0[dev]extra == "dev"
-
pytest-benchmark>=5.1[dev]extra == "dev"
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pytest-cov>=4.1[dev]extra == "dev"
-
pytest-forked>=1.6[dev]extra == "dev"
-
pytest-instafail>=0.5[dev]extra == "dev"
-
pytest-repeat>=0.9[dev]extra == "dev"
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pytest-watch>=4.2[dev]extra == "dev"
-
pytest-xdist>=3.6[dev]extra == "dev"
-
seaborn>=0.13[dev]extra == "dev"
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sphinx<10,>=8.0[docs]extra == "docs"
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sphinx-togglebutton<1,>=0.3[docs]extra == "docs"