IRMSD is a Python library for computing the optimal root-mean-square-deviation between pairs of structures (e.g., protein conformations). It is based on the Theobald QCP method, and because of an ...
AKDE provides an accurate, adaptive kernel density estimator based on the Gaussian Mixture Model for multidimensional data. This Python implementation includes automatic grid construction for ...
Abstract: In the Python world, NumPy arrays are the standard representation for numerical data and enable efficient implementation of numerical computations in a high-level language. As this effort ...
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