add_ccs2csv does not retain all rows of input
The output of add_ccs2csv currently outputs only rows that have valid CCS values. Ideally, we'd have the entirety of the input CSV, with no entry if the CCS value is missing. i.e. Number of res rows = 363911 not 308383. @todor.kondic can you take a look?
> message("Number of CCS rows: ",NROW(dt_ccs))
Number of CCS rows: 1850298
> message("Number of MF rows: ", NROW(dt_mf_csv))
Number of MF rows: 363911
> message("Number of dcast CCS rows: ",NROW(dt_tr_ccs))
Number of dcast CCS rows: 308383
> message("Number of res rows: ",NROW(res))
Number of res rows: 308383
The following dummy file, with empty CCS entries for one entry, is processed correctly in MetFrag. PubChemLite_14Jan2020_tier1_CCSbase_test.csv
Thanks!