[Cdk-user] Molecular Weight

Hi All, Looking around the manipulators is it correct in saying we don't currently have a method to get correct (based on my understanding) molecular weight? My understanding of MW is, if the isotope isn't defined (e.g. null in our case) use the natural mass, however if it is explicitly defined

Re: [Cdk-user] Molecular Weight

On 3 November 2015 at 12:53, John M wrote: > two closest methods Sorry just to clarify there is one implement on the AtomContainerManipulator and one on the MolecularFormulaManipulator. Regards, John W May john.wilkinson...@gmail.com

[Cdk-user] molecular weight

Hi, what is the preferred method to get the molecular weight? Rajarshi Guha| NIH Chemical Genomics Center http://www.rguha.net | http://ncgc.nih.gov Science kind of takes the fun out