On Thu, Apr 17, 2008 at 12:29 PM, Noel O'Boyle <[EMAIL PROTECTED]> wrote: > On 17/04/2008, Egon Willighagen <[EMAIL PROTECTED]> wrote: > > 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.
My mistake, I should have typed things properly... > > Yes, one can easily calculate the natural mass of a IMolecule directly, > but will > > add a convenience method to AtomContainerManipulator now. Now you can do: IMolecule molecule; double mass = AtomContainerManipulator.getNaturalExactMass(molecule); Any more requests? :) Seriously, these are easy things to do, with quick usability effects for the user... 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
