Hi Hans, Currently it doesn't do that automatically. Nor is it possible to specify an option to do it. However, I think this *could* be added, right, Chris? The only problem is that we don't currently have 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.
- Noel On 7 July 2010 15:58, Hans De Winter <hans.dewin...@silicos.com> wrote: > Dear, > > Can the OBConversion class treat an input sd-file as a multi- > conformational file and hence automatically generate molecules that > contain more than set of coordinates? > More specifically, when reading an sd-file, can the OBConversion class > 'detect' whether subsequent molecules are identical in terms of their > connectivity and atom type ordering, but different in terms of their > coordinates (and therefore considered to be conformers of the same > molecule). I know this is possible in the OEChem library of OpenEye, > but from reading the documentation I can't figure it out for OB... > > Many thx, > > Hans > www.silicos.com > > > ------------------------------------------------------------------------------ > 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
