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Collection of MD simulations using HOOMD blue

Scripts used in the publication "Assessing structure and disorder prediction tools for de novo emerged proteins in the age of machine learning

Visualizing the influences of structural features on molecular property prediction with explainable artificial intelligence and evolutionary multiple pattern fingerprints. Project based on Evo-MPF, SHAP and Catboost libaries.

Sphinx docs are served from here

Submodule that gets processed by dunecontrol's vcsetup

Code used in the evaluation section of "A Framework for Streaming Volumetric Image Test Data Generation for Out-of-Core Methods".

2D Ising model simulation with the Metropolis and Wolff algorithm.

Generation of de novo library sequences for oligonucleotide library synthesis.