https://pypi.org/project/caustic-nmr/ Recent updates to the Python Package Index for caustic-nmr en https://pypi.org/project/caustic-nmr/0.4.1/ Predict protein backbone NMR chemical shifts from 3D structure (PaiNN GNN, ONNX Runtime) maximilian.zinke@gmail.com Mon, 31 Aug 2026 19:42:31 GMT https://pypi.org/project/caustic-nmr/0.4.0/ Predict protein backbone NMR chemical shifts from 3D structure (PaiNN GNN, ONNX Runtime) maximilian.zinke@gmail.com Mon, 31 Aug 2026 18:41:01 GMT