to.limits.rcdk {RMassBank} | R Documentation |
Converts a molecular formula e.g. C15H20 into an upper limit appropriate for
use with Rcdk's generate.formula
function's element
argument.
to.limits.rcdk(formula)
formula |
A molecular formula in string or list representation
( |
This helper function is used to make the upper limits for
generate.formula
when finding subformulas to match to a MS2
fragment peak.
An array in the form c( c("C", "0", "12"), c("H", "0", "12"))
(for input of "C12H12").
Michael Stravs
# to.limits.rcdk("C6H6") to.limits.rcdk(add.formula("C6H12O6", "H"))