On 12/07/2010 18:38, Igor Filippov wrote: > Tim, Geoff - thank you! Got it working for SDF, is there any way to have > it in SMILES?
There is an SMILES extension described in http://www.opensmiles.org/spec/open-smiles-6-extensions.html#6.1 but it looks as if the name of the group has to be specified externally. Would that be sufficiently useful to be worth implementing? Chris > > 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
