On Wed, Apr 16, 2008 at 9:05 PM, Noel O'Boyle <[EMAIL PROTECTED]> 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 MolecularFormulaManipulator. > and a molecular weight of -1 (getTotalExactMass). Not sure about this one... I'd at least expect to get 12, not -1... Egon -- ---- http://chem-bla-ics.blogspot.com/ ------------------------------------------------------------------------- This SF.net email is sponsored by the 2008 JavaOne(SM) Conference Don't miss this year's exciting event. There's still time to save $100. Use priority code J8TL2D2. http://ad.doubleclick.net/clk;198757673;13503038;p?http://java.sun.com/javaone _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
