/// <summary>
/// Extract from a set of MolecularFormula the minimal occurrence of each element found and
/// put the element and occurrence in a new IMolecularFormula.
/// </summary>
/// <param name="mfSet">The set of molecularFormules to inspect</param>
/// <returns>A IMolecularFormula containing the minimal occurrence of the elements</returns>
/// <seealso cref="GetMaxOccurrenceElements(IMolecularFormulaSet)"/>
public static IMolecularFormula GetMinOccurrenceElements(IMolecularFormulaSet mfSet)
{
var molecularFormula = mfSet.Builder.NewMolecularFormula();
foreach (var mf in mfSet)
{
foreach (var isotope in mf.Isotopes)
{
var element = isotope.Element;
int occur_new = MolecularFormulaManipulator.GetElementCount(mf, element);
if (!MolecularFormulaManipulator.ContainsElement(molecularFormula, element))
{
molecularFormula.Add(mfSet.Builder.NewIsotope(element), occur_new);
}
else
{
int occur_old = MolecularFormulaManipulator.GetElementCount(molecularFormula, element);
if (occur_new < occur_old)
{
MolecularFormulaManipulator.RemoveElement(molecularFormula, element);
molecularFormula.Add(mfSet.Builder.NewIsotope(element), occur_new);
}
}
}
}
return(molecularFormula);
}
/// <summary>
/// In the minimal IMolecularFormula must contain all those IElement found in the
/// minimal IMolecularFormula.
/// </summary>
/// <param name="formulaMax">A IMolecularFormula which contains the maximal representation of the Elements</param>
/// <param name="formulaMin">A IMolecularFormula which contains the minimal representation of the Elements</param>
/// <returns>True, if the correlation is valid</returns>
private static bool ValidCorrelation(IMolecularFormula formulaMin, IMolecularFormula formulaMax)
{
foreach (var element in MolecularFormulaManipulator.Elements(formulaMin))
{
if (!MolecularFormulaManipulator.ContainsElement(formulaMax, element))
{
return(false);
}
}
return(true);
}
private static void filterInorganicsFromIterator(IChemObjectSet <IAtomContainer> rxnIt)
{
for (int i = rxnIt.Count - 1; i >= 0; --i)
{
var sub = rxnIt[i];
var formula = MolecularFormulaManipulator.GetMolecularFormula(sub);
if (!MolecularFormulaManipulator.ContainsElement(formula, ChemicalElement.C))
{
rxnIt.Remove(sub);
}
}
}