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Author:
None
Summary:
Molecular dynamics simulation toolkit for enzyme-polymer systems
Latest version:
1.2.1
Required dependencies:
biopandas
|
click
|
click-option-group
|
numpy
|
pydantic
|
pyyaml
|
rust-sasa-python
|
scipy
|
tqdm
Optional dependencies:
ambertools
|
anytree
|
black
|
matplotlib
|
mdanalysis
|
mdtraj
|
mypy
|
myst-parser
|
networkx
|
openff-forcefields
|
openff-interchange
|
openff-nagl
|
openff-toolkit
|
openff-units
|
openmm
|
packmol
|
pandas
|
polymerist
|
pre-commit
|
pytest
|
pytest-cov
|
rdkit
|
ruff
|
scikit-learn
|
seaborn
|
sphinx
|
sphinx-click
|
sphinx-rtd-theme
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