Accurate_mass_search

[hleegwater]

The web version of MAGI can run an accurate mass search, which turns a m/z feature in a candidate compound for MAGI. This needs to be added to the local version.

Idea: to add --mass_search or something like that.
Run mass search without running magi? Or with running magi automatically after that?

The mass_search function is now located in utils.py in the job folder.

[hleegwater]

It seems to work now in the accurate_mass_search, but the compound score depends on the ppm window that is used for searching. A ppm window of 50 can give a maximum score of 51, whereas a ppm window of 10 gives a maximum of 11. I am afraid that this may confuse users. Should we normalize the compound scores to a 0-1 scale?

I am testing now what will happen to the final magi results and scores and if it has an impact.

[hleegwater]

To do: give user opportunity to choose filename and storage location when run with --mass_search_only

[hleegwater]

MAGI crashes when you give it mz instead of inchi keys as input. Maybe print some useful help or catch this or run the mass search automatically?