cctbx / cctbx_project

Computational Crystallography Toolbox
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Cannot read Pickle output from EmRinger #998

Open fede-pe opened 3 months ago

fede-pe commented 3 months ago

I am running EmRinger program from the command line as:

phenix.emringer model.pdb recmap.mrc

program runs successfully and generates the following outputs:

My problem is with the Pickle files, as I cannot use them to share the results. Any scientist who wants to read them needs Python with the mmtbx library, which is inconvenient.

Given this situation, I wonder if the information contained in the .csv file is equivalent or can be used as raw data to obtain the same results as in the Pickle files. Is there somewhere a description of what each column means? This is assuming it is not possible to obtain the outputs in another format that is human-readable.