On Oct 21, 2010, at 12:13 PM, JP wrote: > A colleague of mine and myself noticed this 'interesting' behaviour earlier > on today - and I thought I'd drop you an email to get your feedback on this.
Mol2 has this strange feature that carboxylates are evidently supposed to be marked with "aromatic" bonds. Once I saw your post, I knew the problem -- the ReadMolecule() code for mol2 doesn't make any attempt to clean up the carboxylates before they are handed off to the aromatic detection and Kekule assignment code. This is now fixed in trunk, and will be part of 2.3.0. Thanks! -Geoff ------------------------------------------------------------------------------ Nokia and AT&T present the 2010 Calling All Innovators-North America contest Create new apps & games for the Nokia N8 for consumers in U.S. and Canada $10 million total in prizes - $4M cash, 500 devices, nearly $6M in marketing Develop with Nokia Qt SDK, Web Runtime, or Java and Publish to Ovi Store http://p.sf.net/sfu/nokia-dev2dev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
