In fact, now that I think about it more... Craig A. James wrote: > I have just a small amount more work to do before kekule.cpp is ready to > check back in. It has to do with molecules like this: > c1ccc2c(c1)c1cccc3cccc2c13 > > http://depict.emolecules.com/cgi-bin/mymol/depict.cgi?smiles=c1ccc2c(c1)c1cccc3cccc2c13 > > > It has four rings, all aromatic atoms, but one of the rings is not > aromatic (even though every atom in that ring is aromatic). It violates > the assumption that "a ring is aromatic if all its atoms are aromatic." > A ring is actually aromatic only if all of its *bonds* are aromatic.
This is a good topic for OpenBabel 3. There really is no such thing as an "aromatic atom". Aromaticity is only a property of bonds and ring systems. It might make sense to eliminate the "atom-is-aromatic" property altogether. It seems to cause more confusion than anything. The example above illustrates this pretty well. Craig ------------------------------------------------------------------------------ Come build with us! The BlackBerry(R) Developer Conference in SF, CA is the only developer event you need to attend this year. Jumpstart your developing skills, take BlackBerry mobile applications to market and stay ahead of the curve. Join us from November 9 - 12, 2009. Register now! http://p.sf.net/sfu/devconference _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
