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CONFIG issue in Package run
@todor.kondic @emma.schymanski
Running MetFrag on SONIA's summary file gives the following error in config step possibly due to absence of molecular formula and SMILES column as in test ENTACT SUMMARY file.
Create MetFrag-specific config. cmpd_info <- mfrun::gen_mf_files(input=input, cmpd_info=cmpd_info, gprops=gprops)
Error in validObject(.Object) : invalid class "mfchemprops" object: invalid object for slot "MolForm" in class "mfchemprops": got class "logical", should be or extend class "character
My working directory on PF0323: /home/ecihmt/Documents/scratch/20210913_SONIA_THSDUST/MetFrag Initial Metfrag run successful in : /home/ecihmt/Documents/scratch/metfragX (see "all_summary.csv" from ENTACT dataset here)