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TFM

These are Python Scripts crafted when I was preparing my Final Master's Degree Project about the Re-Weighting of PolyQ ensembles from Molecular Dynamics. This is only educational and is not supposed to be backed by the author, this is just to share my own code and to have it available whenever I need it.

They consist on Raw Jupyter Notebooks available to modify easily and apply them to other cases quickly.

Currently:

  • Extraction of CA/CB/C Chemical Shifts from .ppm files predicted from a MD simulation.

Extraction of CS from PPM files.