On Jan 26, 2010, at 12:20 PM, Robert DeLisle wrote: > you get a different bonding pattern. See attached. It appears that babel is > having issues with the bonding pattern (due to aromaticity detection?) of the > tricycle.
This is clear. I'm sorry, since I'm a bit late coming into this. Can someone send me the actual SDF file, so I can see why the aromaticity/kekule assignment is failing. Craig did a lot of work for v2.2.3 to make sure this is right. Both Craig and I have been hunting down problems like this, and this looks very familiar to a number of test cases. Thanks, -Geoff ------------------------------------------------------------------------------ The Planet: dedicated and managed hosting, cloud storage, colocation Stay online with enterprise data centers and the best network in the business Choose flexible plans and management services without long-term contracts Personal 24x7 support from experience hosting pros just a phone call away. http://p.sf.net/sfu/theplanet-com _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
