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1. mist mist Public

   Encoding MS/MS spectra using formula transformers for inferring molecular properties

   Jupyter Notebook 47 14

2. ms-pred ms-pred Public

   Predicting tandem mass spectra from molecules

   Jupyter Notebook 68 16

3. mist-cf mist-cf Public

   Predicting MS1 precursor chemical formula from MS/MS data

   Jupyter Notebook 17

4. rociomer/dl-chem-101 rociomer/dl-chem-101 Public

   Example implementations of common machine learning projects in chemistry.

   Jupyter Notebook 154 29

5. enz-pred enz-pred Public

   Python 16 6

6. enzyme-datasets enzyme-datasets Public

   Enzyme datasets used to benchmark enzyme-substrate promiscuity models

   Python 29 8