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Author:
Asadollah (Shahram) Boshra
Summary:
Molecular graph processing and machine learning framework for molecular sciences
Latest version:
1.18.0
Required dependencies:
ase
|
h5py
|
hydra-core
|
kaleido
|
matplotlib
|
numpy
|
optuna
|
optuna-dashboard
|
pandas
|
plotly
|
psutil
|
pydantic-settings
|
pyyaml
|
qc-iodata
|
ray
|
rdkit
|
scikit-learn
|
scipy
|
setuptools
|
torch-geometric
|
torchmetrics
Optional dependencies:
cdk-pywrapper
|
jpype1
|
myst-parser
|
psycopg
|
pydata-sphinx-theme
|
pytest
|
pytest-mock
|
ruff
|
sphinx
|
sphinx-copybutton
|
torch
|
torch-cluster
|
torch-scatter
|
torch-sparse
|
torch-spline-conv
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