format_formula: Format chemical formulas

In shutinet/metabSeek: Search in several databases metabolites masses or spectras

Description

Format chemical formulas

• remove white spaces at begin & end

• check validity of formula:

  1. isotope designation: number between []

  2. element: an upper letter followed sometimes by a lower letter

  3. number(s)

Usage

format_formula(formulas)

Arguments

formulas

vector of characters of chemical formulas

Value

vector of characters (chemical formulas), filled with NA value where the formula were not valid

Examples

## Not run: format_formula(c("C12H18Br6", "C12[2]H18Br6"))

shutinet/metabSeek documentation built on Sept. 5, 2020, 12:57 a.m.