RMassBank (version 2.0.0)

is.valid.formula: Check validity of formula

Description

Checks whether the formula is chemically valid, i.e. has no zero-count or negative-count elements.

Usage

is.valid.formula(formula)

Arguments

formula

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

Details

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.

See Also

list.to.formula, add.formula, order.formula

Examples

#
is.valid.formula(list(C=0,H=1,Br=2))
is.valid.formula("CH2Cl")
is.valid.formula("C0H2")