OpenMS / pyopenms-docs

pyOpenMS readthedocs documentation, additional utilities, addons, scripts, and examples.
https://pyopenms.readthedocs.io
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[Add] precursor isolation window and precursor purity #217

Closed oliveralka closed 2 years ago

oliveralka commented 2 years ago

Added a short explanation and image of the precursor isolation window. I was not able to find any example in regard to precursor purity, so I added that in addition.

fixes #206

oliveralka commented 2 years ago

I guess this fails since the "PrecursorPurity_input.mzML" is not on the master branch yet (introduced in this PR).

If it is better for testing I can also split up the PR and use one explicit for the new file.

jpfeuffer commented 2 years ago

Why do we do this urlretrieve at all? Binder includes all data from the repo.

jpfeuffer commented 2 years ago

And in Actions, of course everything is present as well.

oliveralka commented 2 years ago

As far as I have understood, we did it that way that if someone wants to copy & paste the code it is runable without using the binder integration.

oliveralka commented 2 years ago

And in Actions, of course everything is present as well.

Yes, but if it wants to retrieve the file from the current master branch - then it does not work or? https://raw.githubusercontent.com/OpenMS/pyopenms-extra/master/src/data/PrecursorPurity_input.mzML -> 404: Not Found

jpfeuffer commented 2 years ago

yes, will never work. https://github.com/OpenMS/pyopenms-extra/issues/220

timosachsenberg commented 2 years ago

As far as I have understood, we did it that way that if someone wants to copy & paste the code it is runable without using the binder integration.

Yes, that was the main reason.

oliveralka commented 2 years ago

I understand the issue, but I think this should be handled in another PR for all urlretrieve statements.

timosachsenberg commented 2 years ago

agree but what about the wrong code to retrieve the precursor spectrum?

oliveralka commented 2 years ago

Yes, I think we should have a helper function for python as well. I will open an issue and take a look.

timosachsenberg commented 2 years ago

thanks!