Pinned Loading

1. mist mist Public

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

   Jupyter Notebook 48 13

2. ms-pred ms-pred Public

   Predicting tandem mass spectra from molecules

   Jupyter Notebook 72 15

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 160 31

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