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mandelbrot-project / spectral_lib_matcher

A script based on the matchms library allowing to calculate spectral similarity measures between two mgf (usually a query file and a library file).
GNU General Public License v3.0
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Add tests and refactor so it can be used as a library or in workflows #7

Closed bjonnh closed 3 years ago

bjonnh commented 3 years ago

There are quite a lot of changes here.

A docker container has been added. Simple test data and tests have been added. Processing has been refactored so it can be used as a single program but also as a library. This will allow us to combine it more easily with other tools. Start the packaging so we can publish it in the python repos (or conda if someone wants to do that). Github actions are run with each push, build the container and run the checks.

I will likely remove conda entirely as it is not needed.

Adafede commented 3 years ago

cit "Ideally, those changes should be in separate commits. That makes things such as bisect much easier in case we need to find the source of a bug. I'll check the code now." ;P