On 7/2/10 4:44 AM, Tim Vandermeersch wrote: > 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?
YES! Craig ------------------------------------------------------------------------------ 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
