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We should check if we can export data to a file and import it again without larger losses.
Currently, of I export spectra to mgf files and load them again, parent_mass entries will become a string.
This is not ideal, because it inhibits things like:
save partly-processed data as mgf.
start again from this data and run further cleaning steps
This will often fail, for instance if I first run default cleaning steps and later want to run REQUIRE_COMPLETE_ANNOTAION, this will fail in require_parent_mass_match_smiles, where the line mass_difference = parent_mass - smiles_mass won't work anymore.
The text was updated successfully, but these errors were encountered:
We should check if we can export data to a file and import it again without larger losses.
Currently, of I export spectra to
mgf
files and load them again,parent_mass
entries will become a string.This is not ideal, because it inhibits things like:
This will often fail, for instance if I first run default cleaning steps and later want to run
REQUIRE_COMPLETE_ANNOTAION
, this will fail inrequire_parent_mass_match_smiles
, where the linemass_difference = parent_mass - smiles_mass
won't work anymore.The text was updated successfully, but these errors were encountered: