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written in C++
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Fit interpretable models. Explain blackbox machine learning.
OpenMM is a toolkit for molecular simulation using high performance GPU code.
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
Biomolecular simulation trajectory/data analysis.
ProCare: A Point Cloud Registration Approach to Align Protein Cavities