soprano.scripts.extract_nmr

A script to extract NMR properties from a (list of) .magres files

Functions

isotope_selection(selection_string)

Parse the isotope string.

soprano.scripts.extract_nmr.isotope_selection(selection_string)

Parse the isotope string. Adapted from [sumo](SMTG-UCL/sumo) :param selection_string: The isotopes specification, in the form "2H,15N" for deuterium and 15N. :type selection_string: str

Returns:

The isotope for each element specified. Formatted as::

{Element: Isotope}.

Return type:

dict