check_ded: Check if a chemical formula is subset in another one

In enviPat: Isotope Pattern, Profile and Centroid Calculation for Mass Spectrometry

Check if a chemical formula is subset in another one

Description

Check if a chemical formula is contained in another chemical formula

Usage

check_ded(formulas, deduct)

Arguments

formulas	Vector with the containing chemical formula(s)
deduct	Chemical formula to be contained ("deduct")

Value

Returns a vector with length of input formulas, with TRUE if deduct is not contained and FALSE otherwise.

Note

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.

Author(s)

Martin Loos

See Also

adducts

Examples

formulas<-c("C8H4Cl2","C10H16O2","C3H10")
deduct<-c("C4H10")
check_ded(formulas, deduct)

enviPat documentation built on Oct. 21, 2022, 5:06 p.m.