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Author:
None
License:
GNU GENERAL PUBLIC LICENSE
Version 3, 29 June 2007
Copyright (C) 2007 Free Software Foundation, Inc. <http://fsf.org/>
Everyone is permitted t...
Summary:
mlmm - ML/MM toolkit for enzyme reaction analysis
Latest version:
0.3.1
Required dependencies:
ase
|
autograd
|
biopython
|
click
|
cupy-cuda12x
|
dask
|
distributed
|
fairchem-core
|
gpu4pyscf-cuda12x
|
h5py
|
jinja2
|
kaleido
|
natsort
|
ninja
|
numpy
|
pandas
|
parmed
|
plotly
|
psutil
|
pyparsing
|
pyyaml
|
rmsd
|
scikit-learn
|
scipy
|
sympy
|
torch
Optional dependencies:
aimnet
|
basis-set-exchange
|
furo
|
mcp
|
myst-parser
|
orb-models
|
pdbfixer
|
pyscf
|
pytest
|
pytest-cov
|
pytest-timeout
|
sphinx
|
sphinx-copybutton
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