collect_nmr_data

collect_nmr_data#

autoplex.data.nmr.jobs.collect_nmr_data(nmr_ref_file='nmr_ref.extxyz', nmr_dirs=None)[source]#

Collect NMR data from specified directories, writes ‘.extxyz’ file to nmr_ref_dir for later data processing.

Parameters:

  • nmr_ref_file (str) – Reference file for NMR-labelled data. Default is ‘nmr_ref.extxyz’.

  • nmr_dirs (list) – List of directories containing NMR data

Returns:

A dictionary containing

  • ’nmr_ref_dir’: Directory of the nmr reference file.

Return type:

dict