From: Egon W. <ego...@gm...> - 2007-09-25 16:37:51
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OK, let me rephrase it a bit: On 9/25/07, Egon Willighagen <ego...@gm...> 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/ |