is.valid.formula {RMassBank} | R Documentation |
Checks whether the formula is chemically valid, i.e. has no zero-count or negative-count elements.
is.valid.formula(formula)
formula |
A molecular formula in string or list representation
( |
The check is only meant to identify formulas which have negative elements,
which can arise from the subtraction of adducts. It is not a
high-level formula "validity" check like e.g. the Rcdk function
isvalid.formula
which uses the nitrogen rule or a DBE rule.
Michael Stravs
list.to.formula
, add.formula
,
order.formula
# is.valid.formula(list(C=0,H=1,Br=2)) is.valid.formula("CH2Cl") is.valid.formula("C0H2")