On 17/04/2008, Egon Willighagen <[EMAIL PROTECTED]> wrote: > On Thu, Apr 17, 2008 at 12:12 PM, Noel O'Boyle <[EMAIL PROTECTED]> wrote: > > My starting point is a CDK Molecule. So I take this molecule. I need > > to convert it into a molecular formula. Then I need to convert it to a > > String representation. > > > No need for converting that into a String... formula2 was not a String.
Ah, yes. Sorry...I didn't realise they were two different examples. > > > Next I use getMajorIsotopeMolecularFormula. And > > finally I call getNaturalExactMass. I guess this solves the problem, > > but it seems a very roundabout way of doing this. Maybe > > getMajorIsotopeMolecularFormula could accept a MolecularFormula object > > directly...? > > > Yes, one can easily calculate the natural mass of a IMolecule directly, but > will > add a convenience method to AtomContainerManipulator now. I think I need to RTM again. I base all my code on Rajarshi's CDK services, which used MFAnalyser to calculate the formula and molecular weight. > > > > BTW, you mentioned 'still disappointed'... sorry for having missed > > > your earlier request... > > No earlier request - I meant that even after Miguel's explanation I > > was not completely happy with the API. Your addition has removed my > > disappointment :-) > > > Good :) > > > 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
