> You are right, using a correct SMILES string type assignment is perfect. Are > you aware of a 3D-coordinate format from which OpenBabel could be able to > extract formal charge information in order to assign types properly while > retaining 3D coordinates rather than rebuilding them as starting from a > SMILES string?
I believe SDFile would work just fine. Best regards, -Geoff --- Prof. Geoffrey Hutchison Assistant Professor, Department of Chemistry University of Pittsburgh http://hutchison.chem.pitt.edu/ Office: (412) 648-0492 ------------------------------------------------------------------------------ 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
