> I'm having some difficulty understanding how Pyrrole matches with the SMARTS > string N^2 given that it's aromatic.
The ^ pattern is an extension to SMARTS. It indicates matching a particular hybridization (i.e., sp2 here). Certainly pyrrole has an sp2 nitrogen. What happens is that hybridization must be assigned, so a whole new set of SMARTS are run to assign hybridizations. There have been some efforts to write implicit valence rules without SMARTS. -Geoff ------------------------------------------------------------------------------ New Year. New Location. New Benefits. New Data Center in Ashburn, VA. GigeNET is offering a free month of service with a new server in Ashburn. Choose from 2 high performing configs, both with 100TB of bandwidth. Higher redundancy.Lower latency.Increased capacity.Completely compliant. http://p.sf.net/sfu/gigenet _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
