/**
* Prepare atom weights. Get all atom weights from the sum formula
*
* @param mol the mol
*/
private bool prepareAtomWeights(IAtomContainer mol)
{
var molecularFormula = MolecularFormulaTools.GetMolecularFormula(mol);
var elements = MolecularFormulaManipulator.elements(molecularFormula);
foreach (var element in elements.ToWindowsEnumerable<IElement>())
{
IAtom a = new Atom(element);
try
{
IsotopeFactory.getInstance(a.getBuilder()).configure(a);
}
catch (IllegalArgumentException)
{
// This means it failed to get the mass for this element, so its an unknown element like "R" for example
return false;
}
//get mass and store in map
atomMasses[element.getSymbol()] = a.getExactMass().doubleValue();
}
return true;
}
