Improve speed for spectral matching

computational-metabolomics / mspurity-galaxy

Galaxy tools for msPurity package: includes precursor ion purity calculations and spectral matching

GNU General Public License v3.0

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Improve speed for spectral matching #59

Open yguitton opened 1 week ago

yguitton commented 1 week ago

Hi @Tomnl @RJMW

In the Galaxy wrapper the core parameter is not visible, is it in use ? Would be really nice to fasten the matching time (at least in W4M instance it can take days )

https://github.com/computational-metabolomics/msPurity/blob/58baae5eef9a10d1c83fd1e3fca534d9faa356ac/R/spectralMatching.R#L380

Best Yann

Tomnl commented 1 week ago

Hi Yann, Yes - this should be able to be set within Galaxy and the configuration used - see https://github.com/computational-metabolomics/mspurity-galaxy/blob/master/tools/msPurity/spectralMatching.xml#L12

How many cores do you typically use for jobs on the W4M instance?