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1. yellow-cards-workflow yellow-cards-workflow Public

   Jupyter Notebook

2. neims-pytorch neims-pytorch Public

   An unofficial PyTorch implementation of NEIMS model for predicting electron ionization mass spectra (EI-MS).

   Python 1

3. EI2FP EI2FP Public

   Efficient prediction of molecular fingerprints from electron ionization mass-spectra

   Jupyter Notebook 1

4. rassp-public-win rassp-public-win Public

   Forked from thejonaslab/rassp-public

   Unofficial fork of the repository for ACS paper "Rapid Approximate Subset-Based Spectra Prediction for Electron Ionization−Mass Spectrometry" (RASSP)

   Python 1

5. metlin-filtering metlin-filtering Public

   Jupyter Notebook 1