chem-nmr-predict
learningmatter-mit
Predict 1H NMR spectra from SMILES strings via NMRdb.org SPINUS neural network prediction and nmrsim quantum mechanical spin simulation.
ChemistryClaude Code
161GitHub
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chem-msms-predict
learningmatter-mit
Predict LC-MS/MS (MS2, tandem mass spectra) from SMILES via ICEBERG, a two-stage deep neural network. Outputs predicted m/z vs intensity spectrum, fragment ion SMILES, a…
Chemistry · Drug DiscoveryClaude Code
161GitHub
chem-nmr-analysis
learningmatter-mit
Scripts for Wasserstein deconvolution of 1H NMR mixture spectra against reference spectra, reaction product prediction, time-series kinetics, and spectral plotting.
ChemistryClaude Code
161GitHub
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