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HDExaminer conversion and allow replicates #350

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models.py
Changes were made to the HDXMeasurement init function to allow the original HDX-MS data to contain replicates.
HDExaminer output can contain either summary data for every fit spectrum or replicate averaged data. This change allows creation of the HDXMeasurement object from either type of data.

convert_data.py
Function to convert the summary uptake table output from HDExaminer to a format usable by pyhdx.
This primarily involves mapping column names, but will sometimes require dummy values (e.g. if rfu_sd is missing, a 5% error value is assumed)

tuttlelm and others added 3 commits June 13, 2024 08:41
Change HDXMeasurement to allow replicates in data
converts HDExaminer outputs to a format usable by pyhdx to create an HDXMeasurement object
@Jhsmit
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Jhsmit commented Jun 14, 2024

Thanks for the PR!

Unfortunately it look like some of changes to models.py cause issues for the web application part of PyHDX .
I'll try to take a look but I'm not sure if I'll have time soon due to holidays.

If you have an example 'all_results.csv' file that would be very helpful so we can add automated tests.
It doesnt have to be real data, just as long as the format is correct we can use it for testing.

tuttlelm added 3 commits July 1, 2024 11:19
function to convert HDExaminer outputs into a format usable by pyHDX. Additional changes to models.py are required to allow for the HDExaminer outputs to have multiple replicates
@tuttlelm
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tuttlelm commented Jul 1, 2024

Unfortunate that it breaks things in the web interface. I have only used pyHDX functions in a Jupyter Notebook. I've added a couple example HDExaminer outputs in HDExaminer_examples. You can see that the HDExaminer outputs aren't even self-consistent in column labels. Both formats are handled by the convert_data.py function.

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