Hi Rajarshi, > Hi, how does one obtain the mol formula for a given atom container? > MFAnalyser no longer exists. What replaced it?
The MFAnalyser class is substituted by the IMolecularFormula object which refers the concept of the molecular formula. To convert from mass to formula or to IAtomContainer you can use the MolecularFormulaManipulator. Regards, Miquel ------------------------------------------------------------------------- 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
