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BDomzal / magnetstein

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Tools for analysis of nuclear magnetic resonance (NMR) spectra using the Wasserstein metric.

bioinformatics chemistry composition computational-biology computational-chemistry nmr chemoinformatics spectroscopy deconvolution nuclear-magnetic-resonance nmr-spectroscopy chemical-reactions chemicals quantitative-analysis wasserstein-distance deconvolution-methods spectroscopic-data complex-mixture qnmr mixture-analysis
  • Updated Feb 6, 2025
  • Python

BDomzal / magnetstein_data

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Data for magnetstein paper & webservice. For more info see: https://github.com/BDomzal/magnetstein.

bioinformatics chemistry composition computational-biology computational-chemistry nmr chemoinformatics spectroscopy deconvolution nuclear-magnetic-resonance nmr-spectroscopy chemical-reactions chemicals quantitative-analysis wasserstein-distance deconvolution-methods spectroscopic-data complex-mixture qnmr mixture-analysis
  • Updated Feb 26, 2024
  • Jupyter Notebook

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