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1. theochem/procrustes theochem/procrustes Public

   Python library for finding the optimal transformation(s) that makes two matrices as close as possible to each other.

   Python 114 21

2. theochem/grid theochem/grid Public

   Python library for numerical integration, interpolation, and differentiation on (molecular) grids.

   Python 46 19

3. theochem/cuGBasis theochem/cuGBasis Public

   High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs.

   Cuda 6 3

4. PyQCodes PyQCodes Public

   Python-based software for investigating coherent information and optimization-based quantum error-correcting codes.

   Python 2 1

5. theochem/BFit theochem/BFit Public

   Fit a convex sum of positive basis functions to any probability distribution

   Python 6 4

6. theochem/Selector theochem/Selector Public

   Python library of algorithms for selecting diverse subsets of data for machine-learning.

   Jupyter Notebook 22 22