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
- biopython >=1.81
- click >=8.0
- click-option-group >=0.5
- gromacswrapper
- jinja2
- matplotlib >=3.5
- mdanalysis <3.0,>=2.6
- mdtraj >=1.10
- networkx >=2.8
- numba >=0.60
- numpy <2.0,>=1.26
- parmed
- peptideconstructor
- pydantic >=2.0
- pyyaml >=6.0
- scipy >=1.10
- statsmodels
- tqdm >=4.0
11 optional dependencies
-
black[dev]extra == "dev"
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dgl==1.1.3[ml]extra == "ml"
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e3nn>=0.5[ml]extra == "ml"
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ml-collections>=0.1[ml]extra == "ml"
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mypy[dev]extra == "dev"
-
openmm>=8.2[openmm]extra == "openmm"
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pytest>=7[dev]extra == "dev"
-
pytest-cov[dev]extra == "dev"
-
ruff[dev]extra == "dev"
-
torch<2.5,>=2.4[ml]extra == "ml"
-
torchdata<0.12,>=0.11[ml]extra == "ml"