Hi all,
I am parsing a sdf file and calculating the molw using
MFAnalyzer.getMass(). Everything is fine until I get
to a molecule that contains a Deuterium with the D symbol.
The molw return is then 0.
Also tried to use the WeightDescriptor but the molw is also 0.
Here is the code I used
MDLReader reader = new MDLReader();
Molecule cdkMol = new Molecule();
reader.read(cdkMol);
HydrogenAdder hAdd = new HydrogenAdder();
hAdd.addExplicitHydrogensToSatisfyValency(cdkMol);
MFAnalyser mfAna = new MFAnalyser(cdkMol);
String formula = mfAna.getMolecularFormula();
Double molw = new Double(mfAna.getMass());
Am I doing anything wrong ? or the isotopes have to be handled differently ?
Thanks
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