On 9/5/07, Stefan Kuhn <[EMAIL PROTECTED]> wrote: > CanonicalLabeler isn't changing the order, but setting a label > InvPair.CANONICAL_LABEL of type Integer, which gives the order.
Based on these labels, you can, of course, reorder the atoms. Egon -- ---- http://chem-bla-ics.blogspot.com/ ------------------------------------------------------------------------- This SF.net email is sponsored by: Microsoft Defy all challenges. Microsoft(R) Visual Studio 2005. http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
