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Achievements

Achievement: Pair ExtraordinaireAchievement: Pull Sharkx3Achievement: StarstruckAchievement: YOLOAchievement: QuickdrawAchievement: Arctic Code Vault Contributor
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Organizations

@choderalab @cbc-univie
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Pinned

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

    Set up relative free energy calculations using a common scaffold

    Python 17 5

  2. choderalab/neutromeratio choderalab/neutromeratio Public

    Tautomer ratios in solution

    Jupyter Notebook 23 4

  3. mayrf/pkasolver mayrf/pkasolver Public

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

    Jupyter Notebook 48 17

  4. endstate_correction endstate_correction Public

    Endstate corrections from MM to QML potential

    Python 10 1

  5. choderalab/modelforge choderalab/modelforge Public

    Infrastructure to implement and train NNPs

    Python 9 3

  6. Exscientia/StableNetGuardOwl Exscientia/StableNetGuardOwl Public

    Perform stability tests for Neural Network Potentials

    Python 5