// This is ported from the CDK and modified to not do so much uneccessary looping
public static string GetString(IMolecularFormula formula)
{
var carbon = new Element("C");
var poossibleElements = MolecularFormulaManipulator.containsElement(formula, carbon) ? HillSystem.ElementsWithCarbons : HillSystem.ElementsWithoutCarbons;
var elemCounts = new OrderedDictionary();
foreach (var possibleElement in poossibleElements)
{
elemCounts.Add(possibleElement, 0);
}
foreach (var isotope in formula.isotopes().ToWindowsEnumerable<IIsotope>())
{
var isotopeSymbol = isotope.getSymbol();
var currentCount = (int)elemCounts[isotopeSymbol];
elemCounts[isotopeSymbol] = currentCount + formula.getIsotopeCount(isotope);
}
var parts = new List<string>();
foreach (DictionaryEntry elemCount in elemCounts)
{
var count = (int)elemCount.Value;
var elem = (string)elemCount.Key;
if (count == 1)
{
parts.Add(elem);
}
else if (count > 1)
{
parts.Add(string.Format("{0}{1}", elem, count));
}
}
return string.Join("", parts);
}
