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Author:
Pritam Kumar Panda
License:
MIT
Summary:
Molecular docking with SE(3)-equivariant GNN scoring - achieves R=0.88 on PDBbind
Latest version:
4.0.2
Required dependencies:
biopython
|
click
|
matplotlib
|
numpy
|
plotly
|
propka
|
scikit-learn
|
scipy
|
seaborn
Optional dependencies:
black
|
flake8
|
h5py
|
openmm
|
pandas
|
pdbfixer
|
pytest
|
pytest-cov
|
torch
|
torch-geometric
|
torch-scatter
|
torch-sparse
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