On Mar 2, 2010, at 6:46 AM, Noel O'Boyle wrote: >> nasty stuff... better to avoid stereochem in 0D files. > > That's great Greg - you've obviously a lot of experience with this. > Will do as you suggest across the board. At least we will have two > toolkits behaving the same. I'll write up the specifics on our wiki > and the BO wiki once I'm done.
What I've said in the past, is that SMILES -> SDF -> SMILES will unfortunately drop stereochem, unless 2D or 3D structure layout is performed in the SDF conversion. Of course, at the time I said that, Open Babel didn't have either 3D or 2D generation capabilities. Now, I think anytime someone posts a "bug" about this process, I'm going to suggest they do at least 2D layout. If so, obviously stereo is retained. -Geoff ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ Blueobelisk-discuss mailing list Blueobelisk-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
