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1. moldrug moldrug Public

   moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ​

   Python 29 4

2. TOFF TOFF Public

   TOFF (Topologies from OpenFF) is a python package to get topologies from the OpenFF initiative for MD simulations

   Jupyter Notebook

3. transrot transrot Public

   Lightweight Python package to calculate translational vector and rotational matrix between two sets of 3D coordinates

   Python 1