I've been working on creating a formula2mz function that, given a molecular formula and a set of adducts, calculates the corresponding mz values as a matrix (#55) and also an adductFormula function that, given the same kind of input, calculates the "adduct formula" corresponding to the ion species (#12).
Although no issue was made beforehand, I've found necessary to create a multiplyElements functions (in line with addElements and subtractElements) to multiply a formula by a positive integer to calculate dimer/trimer/etc. adduct formulas.
I've created unit tests and documentation for all new functions and checked that we are passing R CMD Check
Hi there!
I've been working on creating a
formula2mzfunction that, given a molecular formula and a set of adducts, calculates the corresponding mz values as a matrix (#55) and also anadductFormulafunction that, given the same kind of input, calculates the "adduct formula" corresponding to the ion species (#12).Although no issue was made beforehand, I've found necessary to create a
multiplyElementsfunctions (in line withaddElementsandsubtractElements) to multiply a formula by a positive integer to calculate dimer/trimer/etc. adduct formulas.I've created unit tests and documentation for all new functions and checked that we are passing R CMD Check
Cheers, Roger