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
- biopandas >=0.4.0
- click >=8.0.0
- click-option-group >=0.5.0
- numpy <2.0.0,>=1.21.0
- pydantic >=2.0.0
- pyyaml >=6.0
- rust-sasa-python >=0.1.0
- scipy >=1.9.0
- tqdm >=4.60.0
47 optional dependencies
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ambertools>=23.0[simulation]extra == "simulation"
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anytree>=2.8.0[polymers]extra == "polymers"
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anytree>=2.8.0[full]extra == "full"
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black>=23.0.0[dev]extra == "dev"
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black>=23.0.0[full]extra == "full"
-
matplotlib>=3.5.0[analysis]extra == "analysis"
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matplotlib>=3.5.0[full]extra == "full"
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mdanalysis>=2.4.0[analysis]extra == "analysis"
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mdanalysis>=2.4.0[full]extra == "full"
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mdtraj>=1.9.0[analysis]extra == "analysis"
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mdtraj>=1.9.0[full]extra == "full"
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mypy>=1.0.0[dev]extra == "dev"
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mypy>=1.0.0[full]extra == "full"
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myst-parser>=1.0.0[docs]extra == "docs"
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myst-parser>=1.0.0[full]extra == "full"
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networkx>=3.0[full]extra == "full"
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networkx>=3.0[polymers]extra == "polymers"
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openff-forcefields>=2024.0.0[simulation]extra == "simulation"
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openff-interchange>=0.4.0[simulation]extra == "simulation"
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openff-nagl>=0.3.0[simulation]extra == "simulation"
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openff-toolkit>=0.16.0[simulation]extra == "simulation"
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openff-units>=0.2.0[simulation]extra == "simulation"
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openmm>=8.0[simulation]extra == "simulation"
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packmol>=20.0[simulation]extra == "simulation"
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pandas>=2.0.0[analysis]extra == "analysis"
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pandas>=2.0.0[full]extra == "full"
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polymerist>=1.0.0[full]extra == "full"
-
polymerist>=1.0.0[polymers]extra == "polymers"
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pre-commit>=3.0.0[full]extra == "full"
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pre-commit>=3.0.0[dev]extra == "dev"
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pytest>=7.0.0[dev]extra == "dev"
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pytest>=7.0.0[full]extra == "full"
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pytest-cov>=4.0.0[dev]extra == "dev"
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pytest-cov>=4.0.0[full]extra == "full"
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rdkit>=2024.0.0[simulation]extra == "simulation"
-
ruff>=0.1.0[dev]extra == "dev"
-
ruff>=0.1.0[full]extra == "full"
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scikit-learn>=1.0.0[full]extra == "full"
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scikit-learn>=1.0.0[analysis]extra == "analysis"
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seaborn>=0.12.0[full]extra == "full"
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seaborn>=0.12.0[analysis]extra == "analysis"
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sphinx>=6.0.0[full]extra == "full"
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sphinx>=6.0.0[docs]extra == "docs"
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sphinx-click>=4.0.0[docs]extra == "docs"
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sphinx-click>=4.0.0[full]extra == "full"
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sphinx-rtd-theme>=1.0.0[docs]extra == "docs"
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sphinx-rtd-theme>=1.0.0[full]extra == "full"