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Author:
Zhiyuan Zhang
Summary:
A cheminformatics harness for coordination chemistry
Latest version:
0.5.4.0
Required dependencies:
cairosvg
|
cclib
|
cython
|
huggingface-hub
|
matplotlib
|
networkx
|
numpy
|
onnxruntime
|
openbabel
|
openbabel-wheel
|
openpyxl
|
packaging
|
pandas
|
periodictable
|
pillow
|
pubchempy
|
rdkit
|
rich
|
scipy
|
thermo
|
tqdm
Optional dependencies:
beautifulsoup4
|
build
|
coverage
|
e3nn
|
gpytorch
|
h5py
|
lightgbm
|
lightning
|
numpy
|
onnx
|
optuna
|
peft
|
pydoe2
|
pytest
|
pytorch-lightning
|
requests
|
ruff
|
scikit-learn
|
shap
|
sympy
|
tabulate
|
tomli
|
torch
|
torch-cluster
|
torch-geometric
|
torch-scatter
|
torchmetrics
|
twine
|
typing-extensions
|
xgboost
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