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1. ChemCat ChemCat Public

   Concatenate chemical structures easily

   Python

2. ASANN ASANN Public

   Anisotropically corrected Solid-Angle based Nearest-Neighbors identification

   Python

3. cp2k cp2k Public

   Forked from cp2k/cp2k

   Quantum chemistry and solid state physics software package (with ALMO for metals (i.e. S-ALMO, or mixed-state ALMO) patch)

   Fortran

4. PyEnergyDiagrams PyEnergyDiagrams Public

   Forked from giacomomarchioro/PyEnergyDiagrams

   This is a simple script to plot energy profile diagrams using Python and matplotlib.

   Python

5. ROC-calculator-for-MOE-docking ROC-calculator-for-MOE-docking Public

   Very basic Python 3 script computing and displaying ROC properties (curve, AUC) from MOE docking database in .txt format

   Python 1