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Author:
None
License:
MIT
Summary:
Molecular Machine Learning for Chemical Applications - A comprehensive Python package for molecular representation learning and property prediction using Graph Neural Networks
Latest version:
0.1.1
Required dependencies:
dask
|
distributed
|
h5py
|
luigi
|
matplotlib
|
mdanalysis
|
mdtraj
|
mlflow
|
networkx
|
numpy
|
openmm
|
pandas
|
pdbfixer-wheel
|
plotly
|
python-json-logger
|
pyyaml
|
rdkit
|
scikit-learn
|
scipy
|
seaborn
|
torch
|
torch-geometric
|
torch-scatter
|
tqdm
Optional dependencies:
black
|
flake8
|
isort
|
openff-toolkit
|
pytest
|
pytest-cov
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