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1. FIDDLE FIDDLE Public

   [Nature Communications] Formula IDentification from tandem mass spectra by Deep LEarning

   Python 15 4

2. TIMPANI TIMPANI Public

   Target-Informed Pretraining for Retention-Time Prediction across Chromatographic Conditions

   Python 4

3. 3DMolMS 3DMolMS Public

   [Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations

   Python 24 9

4. 3DMolCSP 3DMolCSP Public

   [Analytical Chemistry] Enhanced Structure-Based Prediction of Chiral Stationary Phases for Chromatographic Enantioseparation from 3D Molecular Conformations

   Python 8 4

5. awesome-smallmol-massspec-ml awesome-smallmol-massspec-ml Public

   Awesome papers and codes list of small molecule mass spectrometry-related machine learning methods

   41 10