Count elements in formulas

Counts the number of elements in molecules based on their chemical formulas.

Usage

countElements(formulas, multiplier = 1)

Arguments

formulas

Character vector of chemical formulas.

multiplier

Multiplier for the element coutns in each molecule

Value

A numeric matrix with named columns for individual elements. Rows contain the counts of elements for each formula in the same order as formulas were provided to the function.

Details

Formulas may not have element numbers containing decimal points.

Examples

countElements(c("C6H12O6","C48H72CoN11O8","HCOOH"))
#>       C  H O Co  N
#> [1,]  6 12 6  0  0
#> [2,] 48 72 8  1 11
#> [3,]  1  2 2  0  0