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1. cbc-univie/transformato cbc-univie/transformato Public

   Set up relative free energy calculations using a common scaffold

   Python 24 6

2. choderalab/neutromeratio choderalab/neutromeratio Public

   Tautomer ratios in solution

   Jupyter Notebook 26 6

3. mayrf/pkasolver mayrf/pkasolver Public

   toolkit for prediction pKa values of small molecules via graph convolutional networks

   Jupyter Notebook 65 25

4. endstate_correction endstate_correction Public

   Endstate corrections from MM to QML potential

   Python 13 1

5. choderalab/modelforge choderalab/modelforge Public

   Infrastructure to implement and train NNPs

   Python 19 5

6. Exscientia/StableNetGuardOwl Exscientia/StableNetGuardOwl Public

   Perform stability tests for Neural Network Potentials

   Python 8