Hi, I have put the "old" aromaticity algorithm back since unit tests were failing. I tried to debug the problem but didn't get far. When Craig has time to look at this, I can merge this again.
Although electron counting isn't the problem with the failing unit test, Craig has a point. There should be no ambiguous electron contributions in the aromaticity model. It doesn't seem to be difficult to fix this but some decision have to be made. A possible strategy would be: * Use Hückel 4n + 2 rule * Determined for each ring individually * Simple unambiguous rules for electron contributions (ideally easy to check manually, this would also be easy to document in the OpenSMILES specifications) * Making chemical sense is not strictly needed * A compromise has to be made between the 2 previous points The best way to actually get this going might be to assemble a test set with aromatic structures (Noel suggested this). This set could be used to evaluate electron contribution rules until we find something satisfying. Craig, do you agree with this approach? Tim ------------------------------------------------------------------------------ This SF.net email is sponsored by Sprint What will you do first with EVO, the first 4G phone? Visit sprint.com/first -- http://p.sf.net/sfu/sprint-com-first _______________________________________________ OpenBabel-Devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
