I see that MFAnalyser is gone from trunk, to be replaced by MolecularFormulaManipulator. Using MolecularFormulaManipulator and the jar at http://cheminfo.informatics.indiana.edu/~rguha/code/java/nightly/, I have the following results...
For the molecule represented by the SMILES string "C", I get a molecular formula of "C1" (getString) and a molecular weight of -1 (getTotalExactMass). 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
