Hi, 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.
Best regards, Nina Egon Willighagen wrote: > On Feb 8, 2008 1:00 PM, Gianfranco <[EMAIL PROTECTED]> wrote: > >> smiles="O=c2cc(c1ccccc1)oc3ccccc23"; >> IAtomContainer ac=sp.parseSmiles(smiles); >> InChIGeneratorFactory factory = new InChIGeneratorFactory(); >> InChIGenerator gen = factory.getInChIGenerator(ac); >> String inchi=gen.getInchi(); >> >> I receive no Exception but I got a null for inchi. Why? >> > > What is the return code and does warning message say? (See the > InChIGenerator JavaDoc...) > > Egon > > ------------------------------------------------------------------------- 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
