Dear OpenBabel developers, I noticed that obenergy, as of the current development version downloaded through SVN (20 July 2010), fails to assign correct atom types to pyridinium ion; namely, aromaticity is not perceived, and all atoms are assigned aliphatic atom types (2 for carbon, 8 for nitrogen), while all formal charges are set to zero. On the contrary, correct atom typing is observed for pyridine.
Best regards, Paolo Tosco -- ================================================================ Paolo Tosco, Ph.D. Phone: +39 011 6707680 Dipartimento di Scienza Fax: +39 011 6707687 e Tecnologia del Farmaco Mob: +39 348 5537206 Via Pietro Giuria, 9 E-mail: paolo.to...@unito.it I-10125 Torino Italy http://www.open3dqsar.org ================================================================ ------------------------------------------------------------------------------ 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-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
