Tim, Geoff - thank you! Got it working for SDF, is there any way to have it in SMILES?
Igor On Mon, 2010-07-12 at 13:07 -0400, Geoffrey Hutchison wrote: > On Jul 12, 2010, at 12:45 PM, Tim Vandermeersch wrote: > > >> 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. > > See src/formats/mdlformat.cpp for an exact example. > > Hope that helps, > -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
