Re: [Cdk-user] MolecularFormulaManipulator not working well for me

[Egon W. <ego...@gm...>]

On Thu, Apr 17, 2008 at 12:29 PM, Noel O'Boyle <bao...@gm...> wrote:
> On 17/04/2008, Egon Willighagen <ego...@gm...> 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

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