Hi, > Firstly, what is getExactMass resturning? It doesn't look like an > isotopic mass? Shouldn't the first line ~ 14.0? How does one get the > exact mass for a given atom?
Well I think at the moment CDK only can create a IAtom from a String symbol or from a IElement object. That means that the atoms will be created systematic from its element (wich doesn't contain information about the neutrons characteristic of the isotope) For this reason I would propose that the IAtom is not only created from IElement but from a IIsotope too. That may be could help for this conflict. Best regards, Miquel ------------------------------------------------------------------------- This SF.Net email is sponsored by the Moblin Your Move Developer's challenge Build the coolest Linux based applications with Moblin SDK & win great prizes Grand prize is a trip for two to an Open Source event anywhere in the world http://moblin-contest.org/redirect.php?banner_id=100&url=/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
