On Feb 8, 2008 1:46 PM, Nina Jeliazkova <[EMAIL PROTECTED]> wrote: > My experience with the latest code says that if you parse an aromatic > smiles (as below), all the aromatic bonds will correctly have aromatic > flag turned on, but the bond order will be single everywhere. This > causes lot of confusion for further processing, and could be the reason > inchi is not generated.
If this is indeed the problem, please try the use of the DeduceBondSystemTool: http://cheminfo.informatics.indiana.edu/~rguha/code/java/nightly/api/org/openscience/cdk/smiles/DeduceBondSystemTool.html ... to create a kekule representation. Egon -- ---- http://chem-bla-ics.blogspot.com/ ------------------------------------------------------------------------- This SF.net email is sponsored by: Microsoft Defy all challenges. Microsoft(R) Visual Studio 2008. http://clk.atdmt.com/MRT/go/vse0120000070mrt/direct/01/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
