Check if a chemical formula is subset in another one
Check if a chemical formula is contained in another chemical formula
check_ded(formulas, deduct)
formulas |
Vector with the containing chemical formula(s) |
deduct |
Chemical formula to be contained ("deduct") |
Returns a vector with length of input formulas, with TRUE if deduct is not contained and FALSE otherwise.
Might be used used prior to subtracting a "deduct" chemical formula from that of a molecule when including adducts in the calculation of
isotopic patterns. Chemical formulas must conform to what is described in check_chemform.
Martin Loos
formulas<-c("C8H4Cl2","C10H16O2","C3H10")
deduct<-c("C4H10")
check_ded(formulas, deduct)Please choose more modern alternatives, such as Google Chrome or Mozilla Firefox.