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Author:
Jens Erik Nielsen
License:
Copyright (c) 2002-2024, Jens Erik Nielsen; Nathan A. Baker; Battelle Memorial Institute, Developed at the Pacific Northwest National Laboratory, operated by Battelle Memorial Institute, Pacific North...
Summary:
Automates many of the common tasks of preparing structures for continuum solvation calculations as well as many other types of biomolecular structure modeling, analysis, and simulation.
Latest version:
3.7.1.post1
Required dependencies:
mmcif-pdbx
|
numpy
|
propka
|
requests
|
typing-extensions
Optional dependencies:
ase
|
check-manifest
|
coverage
|
joblib
|
pandas
|
pkaani
|
pytest
|
ruff
|
scikit-learn
|
scipy
|
setuptools
|
sphinx
|
sphinx-rtd-theme
|
tabulate
|
testfixtures
|
torch
|
torchani
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