private static void IsotopologueExample()
{
var iso1 = new Isotopologue("One", ModificationSites.K);
iso1.AddModification(new ChemicalFormulaModification("C1", "Sample 1"));
iso1.AddModification(new ChemicalFormulaModification("C2", "Sample 2"));
var iso2 = new Isotopologue("Two", ModificationSites.R);
iso2.AddModification(new ChemicalFormulaModification("C3", "Sample 3"));
iso2.AddModification(Modification.Empty);
Peptide peptide = new Peptide("DEREK");
peptide.SetModification(iso1);
peptide.SetModification(iso2);
foreach (var iso in peptide.GenerateIsotopologues())
{
Console.WriteLine(iso + ", " + iso.MonoisotopicMass);
}
}