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Author:
None
License:
GPL-3.0
Summary:
An automated workflow for protein condensate simulations, covering the main stages from coarse-grained (CG) to all-atom (AA)
Latest version:
1.0.4
Required dependencies:
biopython
|
click
|
click-option-group
|
gromacswrapper
|
jinja2
|
matplotlib
|
mdanalysis
|
mdtraj
|
networkx
|
numba
|
numpy
|
parmed
|
peptideconstructor
|
pydantic
|
pyyaml
|
scipy
|
statsmodels
|
tqdm
Optional dependencies:
black
|
dgl
|
e3nn
|
ml-collections
|
mypy
|
openmm
|
pytest
|
pytest-cov
|
ruff
|
torch
|
torchdata
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