Hi, I think geometry optimization steps have slightly different nature than set of molecular conformers, and possibility to distinguish this data types in software using OB (e.g., Avogadro) will be useful. Also, there are relaxed scans consisting of series of geometry optimizations, and set of minimal points of scan could be interpreted as 'real' conformers.
So IMO new data type is needed (e.g., OBGeometryOptData), and OBMol should be able to store arbitrary number of these objects (e.g., in vector). Any ideas? -- Regards, Konstantin ------------------------------------------------------------------------------ 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-Devel mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-devel
