OK, let me rephrase it a bit: On 9/25/07, Egon Willighagen <[EMAIL PROTECTED]> wrote: > The SMILES parser should: > 1. parse the SMILES into a connectivity table
1b. including bond orders explicitely given in the SMILES > 2. mark atoms which lower case symbols for steps 3-5 > 3. try to resolve bond orders for atom groups which do not include ring atoms which have been marked in step 2 > 4. try to deduce bond orders for atom groups which include ring atoms only for > very well defined groups using a rule-based approach which have been marked in step 2 > 5. detect aromaticity for single, isolated ring systems only which have been marked in step 2 Sorry for the confusion, and hoping my list is more clear now... 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
