public void TestGetIsotopesIMolecularFormulaDeprotonate()
{
IsotopePatternGenerator isogen = new IsotopePatternGenerator(.1);
IMolecularFormula mf1 = MolecularFormulaManipulator.GetMolecularFormula("C6H12O6", builder);
MolecularFormulaManipulator.AdjustProtonation(mf1, -1);
IsotopePattern ip1 = isogen.GetIsotopes(mf1);
Assert.AreEqual(1, ip1.Isotopes.Count);
isogen = new IsotopePatternGenerator(.1);
IMolecularFormula mf2 = MolecularFormulaManipulator.GetMolecularFormula("C6H11O6", builder);
IsotopePattern ip2 = isogen.GetIsotopes(mf2);
Assert.AreEqual(1, ip2.Isotopes.Count);
Assert.AreEqual(ip1.Isotopes[0].Mass, ip2.Isotopes[0].Mass, 0.001);
}