> isomorph code (identity checking), so in the meanwhile we would have > to specify a convention such as all molecules with the same title are > the same.
I've been thinking about this for a while. The easiest detection is that: a) The number of atoms is the same b) The element list is the same (and in the same order) I don't think I'd want it to be automatic, though. There has to be a mechanism to "turn off" (or "turn on") the feature in case you want to splice out a particular frame or conformer, much like we do with multi-molecule files. Cheers, -Geoff ------------------------------------------------------------------------------ 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
