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Author:
Takuto Ohmura
Summary:
pdb2reaction - Automated enzyme reaction path elucidation from PDB structures
Latest version:
0.5.0
Required dependencies:
ase
|
autograd
|
biopython
|
click
|
dask
|
distributed
|
fairchem-core
|
h5py
|
jinja2
|
kaleido
|
natsort
|
numpy
|
pandas
|
plotly
|
psutil
|
pydmf
|
pymsym
|
pyparsing
|
pyyaml
|
rmsd
|
scikit-learn
|
scipy
|
sympy
|
torch
Optional dependencies:
aimnet
|
ase
|
autograd
|
basis-set-exchange
|
biopython
|
click
|
cupy-cuda12x
|
cupy-cuda13x
|
dask
|
distributed
|
furo
|
gpu4pyscf-cuda12x
|
gpu4pyscf-cuda13x
|
h5py
|
ipywidgets
|
jinja2
|
myst-parser
|
natsort
|
numpy
|
orb-models
|
pandas
|
plotly
|
psutil
|
pyscf
|
pytest
|
pytest-cov
|
pytest-timeout
|
pyyaml
|
scikit-learn
|
scipy
|
sphinx
|
sphinx-autobuild
|
sphinx-copybutton
|
sympy
|
torch
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