is.valid.formula: Check validity of formula

Description Usage Arguments Details Author(s) See Also Examples

View source: R/formulaCalculator.R

Description

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

Usage

1

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.

Author(s)

Michael Stravs

See Also

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

Examples

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

RMassBank documentation built on Nov. 8, 2020, 6:06 p.m.