public void TestReplaceIsotopes()
{
ChemicalFormula formulaA = new ChemicalFormula("CC{13}2H3NO");
formulaA.Replace(PeriodicTable.GetElement("C")[13], PeriodicTable.GetElement("C")[12]);
Assert.AreEqual("CC{12}2H3NO", formulaA.Formula);
}
public ChemicalFormulaModification ToHeavyModification(bool c, bool n)
{
var formula = new ChemicalFormula();
if (c)
{
Element carbon = Element.PeriodicTable["C"];
formula.Replace(carbon[12], carbon[13]);
}
if (n)
{
Element nitrogen = Element.PeriodicTable["N"];
formula.Replace(nitrogen[14], nitrogen[15]);
}
return new ChemicalFormulaModification(formula, "#", Site);
}