On Wed, Apr 16, 2008 at 9:05 PM, Noel O'Boyle wrote:
I see that MFAnalyser is gone from trunk, to be replaced by
MolecularFormulaManipulator. Using MolecularFormulaManipulator and the
jar at http://cheminfo.informatics.indiana.edu/~rguha/code/java/nightly/,
I have the following results...
For the molecule represented by the SMILES string "C", I get a
molecular formula of "C1" (getString)
That's simply because the SMILES did not have explicit hydrogens...
so, use the CDKHydrogenAdded prior to calling the
and a molecular weight of -1 (getTotalExactMass).
Not sure about this one... I'd at least expect to get 12, not -1...