Metadata-Version: 2.4
Name: magnet-nmr
Version: 0.1.0
Summary: MagNET: equivariant neural networks for NMR chemical-shift (shielding) prediction
License-Expression: MIT
Requires-Python: >=3.9
Description-Content-Type: text/markdown
Requires-Dist: torch==2.5.0
Requires-Dist: torch_geometric==2.6.1
Requires-Dist: pytorch_lightning>=2.0
Requires-Dist: e3nn>=0.5
Requires-Dist: numpy
Provides-Extra: examples
Requires-Dist: h5py; extra == "examples"
Provides-Extra: pyg
Requires-Dist: torch_scatter; extra == "pyg"
Requires-Dist: torch_cluster; extra == "pyg"

MagNET: equivariant neural networks for NMR chemical-shift (shielding) prediction. Models, datasets, install instructions, and usage examples are at https://github.com/ekwan/MagNET
