A Python module for processing NMR spectra.
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Aug 29, 2026 - Python
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nmr-spectra
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Chemistry tool for calculating impurities within NMR spectra
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Jan 4, 2023 - Vue
Topspin macro to adjust field and shim on protonated solvents
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Dec 16, 2024 - C++
This is a tool for formatting NMR chemical shift data for the Supporting Info of a JACS publication.
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Mar 18, 2021 - JavaScript
Predict protein backbone NMR chemical shifts (H, HA, N, CA, CB, C') with per-residue uncertainties from a PDB, mmCIF or AlphaFold structure. A 741K-parameter PaiNN equivariant GNN; NMR ensembles predicted as the median over conformers. Benchmarked against LEGOLAS, SPARTA+ and UCBShift2.
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Sep 1, 2026 - Python
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