RMassBank (version 2.0.0)

to.limits.rcdk: Convert formula to Rcdk limits

Description

Converts a molecular formula e.g. C15H20 into an upper limit appropriate for use with Rcdk's generate.formula function's element argument.

Usage

to.limits.rcdk(formula)

Arguments

formula

A molecular formula in string or list representation ("C6H6" or list(C=6,H=6)).

Value

An array in the form c( c("C", "0", "12"), c("H", "0", "12")) (for input of "C12H12").

Details

This helper function is used to make the upper limits for generate.formula when finding subformulas to match to a MS2 fragment peak.

See Also

generate.formula, add.formula

Examples

#
to.limits.rcdk("C6H6")
to.limits.rcdk(add.formula("C6H12O6", "H"))