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Using a test-data generate from faahKO_reduce.zip:
> reactionM = create.reactionM(DB, ionAnnot, ppm.tol=listArguments[["ppm_tol"]]) There were 50 or more warnings (use warnings() to see the first 50)
> warnings() Warning messages: 1: In f.extract(formula) : Invalid formula:C2H4NO2R(C2H2NOR)n 2: In f.extract(formula) : Invalid formula:C2H4NO2R(C2H2NOR)n 3: In f.extract(formula) : Invalid formula:C10H17O8PR2(C5H8O5PR)n 4: In f.extract(formula) : Invalid formula:C10H17O8PR2(C5H8O5PR)n 5: In formula2mass(as.character(x)) : Invalid formula:C22H35N7O17P3SR 6: In formula2mass(as.character(x)) : Invalid formula:C2H4NO2R 7: In f.extract(formula) : Invalid formula:C10H18O13P2R2(C5H8O6PR)n 8: In f.extract(formula) : Invalid formula:C10H18O13P2R2(C5H8O6PR)n 9: In formula2mass(as.character(x)) : Invalid formula:CO2R 10: In f.extract(formula) : Invalid formula:C10H17O10PR2(C5H8O6PR)n 11: In f.extract(formula) : Invalid formula:C10H17O10PR2(C5H8O6PR)n 12: In formula2mass(as.character(x)) : Invalid formula:HOR 13: In formula2mass(as.character(x)) : Invalid formula:CHOR 14: In f.extract(formula) : Invalid formula:C2H4NO2R(C2H2NOR)n 15: In formula2mass(as.character(x)) : Invalid formula:C4H6N2O3R2 16: In f.extract(formula) : Invalid formula:C20H37O4P(C5H8)n 17: In f.extract(formula) : Invalid formula:C20H37O4P(C5H8)n 18: In formula2mass(as.character(x)) : Invalid formula:C42H44FeN8O8S2R4 19: In formula2mass(as.character(x)) : Invalid formula:C42H44FeN8O8S2R4 20: In formula2mass(as.character(x)) : Invalid formula:HSR 21: In formula2mass(as.character(x)) : Invalid formula:C2H4NO2R 22: In formula2mass(as.character(x)) : Invalid formula:C10H18NO8PR2 23: In formula2mass(as.character(x)) : Invalid formula:C2HO3R 24: In formula2mass(as.character(x)) : Invalid formula:CHO2R 25: In formula2mass(as.character(x)) : Invalid formula:C5H6O5R2 26: In formula2mass(as.character(x)) : Invalid formula:C5H10O7PR 27: In f.extract(formula) : Invalid formula:C10H19O16P3R2(C5H8O6PR)n 28: In f.extract(formula) : Invalid formula:C10H19O16P3R2(C5H8O6PR)n 29: In formula2mass(as.character(x)) : Invalid formula:C3H4OSR2 30: In formula2mass(as.character(x)) : Invalid formula:C12H9N4O2R 31: In formula2mass(as.character(x)) : Invalid formula:C19H36NO3R 32: In f.extract(formula) : Invalid formula:C13H11N2. CH3SO4 33: In f.extract(formula) : Invalid formula:C13H11N2. CH3SO4 34: In formula2mass(as.character(x)) : Invalid formula:C5H12O13P3R 35: In f.extract(formula) : Invalid formula:C53H79CoN11O14P(R1)(R2) 36: In f.extract(formula) : Invalid formula:C4H6N2O3R2(C7H9N2O2R)n 37: In f.extract(formula) : Invalid formula:C4H6N2O3R2(C7H9N2O2R)n 38: In f.extract(formula) : Invalid formula:C16H18N3S. Cl 39: In f.extract(formula) : Invalid formula:C12H14N2. 2Cl 40: In formula2mass(as.character(x)) : Invalid formula:CH3OR 41: In formula2mass(as.character(x)) : Invalid formula:HSR 42: In formula2mass(as.character(x)) : Invalid formula:C15H25O16P2R3 43: In formula2mass(as.character(x)) : Invalid formula:CH2NOR 44: In formula2mass(as.character(x)) : Invalid formula:C24H37N7O18P3SR 45: In formula2mass(as.character(x)) : Invalid formula:C14H19N3O15P2R2 46: In formula2mass(as.character(x)) : Invalid formula:SR2 47: In f.extract(formula) : Invalid formula:C18H33N3O10(R1)(R2) 48: In formula2mass(as.character(x)) : Invalid formula:CH3OR 49: In formula2mass(as.character(x)) : Invalid formula:C10H14N4O4S2R4 50: In formula2mass(as.character(x)) : Invalid formula:C10H12N4O4S2R4
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Using a test-data generate from faahKO_reduce.zip:
The text was updated successfully, but these errors were encountered: