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20 followers · 18 following
  • Frankfurt, Germany

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Achievement: Arctic Code Vault ContributorAchievement: Pull Shark

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  1. r2z r2z Public

    A python class for building a ZMatrix from a RDKit molecule. We can also do coordinate transformations between ZMatrix and Cartesian space!

    Python 13

  2. fragresp fragresp Public

    A package for deriving RESP partial charges for MM force fields

    Python 2

  3. xtalmd-scripts xtalmd-scripts Public

    Collection of scripts for the xtalmd project in the Gilson Lab

    Python 4