> It's kind of interesting (and encouraging) that the optimizer doesn't > completely freak out when you hand it a 2D conformer. :-) > >
Ah... :) >> What makes 3D coordinates? (I'm guessing it's a one-liner somewhere...) >> > It is indeed a one-liner (two lines with a bit of error checking). To > get a 3D conformer, you need to include > <GraphMol/DistGeomHelpers/Embedder.h> and do the following: > > int cid = DGeomHelpers::EmbedMolecule(*m); > if(cid<0) // embedding failed, do something > > There are a bunch of optional arguments to EmbedMolecule, but the > defaults normally work reasonably well. > > So it seems! Fantastic, that did it. It's pretty jaw dropping that so much power can be added with so little code (on my part :) More later. Cheers, Paul. ------------------------------------------------------------------------------ Start uncovering the many advantages of virtual appliances and start using them to simplify application deployment and accelerate your shift to cloud computing http://p.sf.net/sfu/novell-sfdev2dev _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
