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Author:
Maximilian Zinke
Summary:
Predict protein backbone NMR chemical shifts from 3D structure (PaiNN GNN, ONNX Runtime)
Latest version:
0.4.1
Required dependencies:
gemmi
|
numpy
|
onnxruntime
|
scipy
|
torch
Optional dependencies:
build
|
onnx
|
pynmrstar
|
pytest
|
pyyaml
|
ruff
|
torch-geometric
|
twine
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