On 17/04/2008, Egon Willighagen <[EMAIL PROTECTED]> wrote: > > > 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...
My only final request for the moment is documentation but I think this takes more time. I would love a dummy's guide that would give an overview of the API. I know that there's lots of JavaDoc, but looking at the Fingerprinters you don't realise that somewhere else there's a Tanimoto calculator. A clearer website would also be good - I think the CDK is losing users here. Noel ------------------------------------------------------------------------- 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
