On Mon, Jul 12, 2010 at 6:30 PM, Igor Filippov <igor.v.filip...@gmail.com> wrote: > Is there any way to set atomic labels in openbabel to non-existent > elements - i.e. X, Y, R1, R2, R3... ? > > So far I see only SetAtomicNum to specify atom type, but nothing to set > the atomic label to something like "R1".
You can use AliasData for this. > Thanks, > Igor > > > ------------------------------------------------------------------------------ > 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 > ------------------------------------------------------------------------------ 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
