Closed maximskorik closed 3 years ago
Regarding the name column, I'd suggest reading it from the compound table if it is there and then at least add it in the end since an output table without compound names is not that user friendly.
Regarding the name column, I'd suggest reading it from the compound table if it is there and then at least add it in the end since an output table without compound names is not that user friendly.
I totally agree that the final output should contain compound names. Unfortunately, the compound table doesn't contain names either, so we should look for a solution for obtaining names from the formula. I'll add an issue.
@maximskorik The compound table doesn't contain names because they are not loaded, I already addressed this in my current working version of #71
This PR fixes some bugs introduced with the adapter function in #73:
Name
columns fromselect
method. RCX version of simple annotation table does not contain compound names. This will result in the output of advanced annotation having no compound names. The values ofName
column are set to-
supplementary_data
table. Apparently, when investigating the output of isotopes detection I looked at the truncated dataset and made a wrong conclusion about the form of the output. As verified on a run withqc_solvent
data, the detection output contains all the info needed for chemscore computationcase_when
conditionals when the function never outputted "Multiple" value