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
- dask >=2022.2.0
- distributed >=2022.2.0
- h5py >=3.6.0
- luigi >=3.0.0
- matplotlib >=3.5.0
- mdanalysis >=2.4.0
- mdtraj >=1.9.5
- mlflow >=2.0.0
- networkx >=2.6.0
- numpy >=1.21.0
- openmm >=7.5.0
- pandas >=1.3.0
- pdbfixer-wheel >=1.11.0
- plotly >=5.3.0
- python-json-logger >=2.0.0
- pyyaml >=6.0
- rdkit >=2022.03.1
- scikit-learn >=1.0.0
- scipy >=1.7.0
- seaborn >=0.11.0
- torch >=1.12.0
- torch-geometric >=2.0.0
- torch-scatter >=2.1.0
- tqdm >=4.62.0
6 optional dependencies
-
black>=21.12b0[dev]extra == "dev"
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flake8>=4.0.0[dev]extra == "dev"
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isort>=5.10.0[dev]extra == "dev"
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openff-toolkit>=0.11.0[ff]extra == "ff"
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pytest>=7.0.0[dev]extra == "dev"
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pytest-cov>=3.0.0[dev]extra == "dev"