Dear Wolf, On Sat, Jul 23, 2011 at 10:50 PM, Wolf Ihlenfeldt <[email protected]> wrote: > > Ghost atoms for stereo resolution are only added starting after the first > expanded shell, when a multi-bond to a new ligand is traversed, i.e. the > first time in the 2nd sphere. Adding ghost atoms directly to the stereo > center when going to the first ligand sphere does not make sense because it > disrupts the neighbor count, and implicitly the complete tree structure and > the assumed virtual geometry, of the stereo center. Single vs. double-bonded > ligands can still be implicitly prioritized via the atoms bonded to the > ligand in the 2nd sphere (at least when you work with hydrogen-complete > structures, which is what the R/S algorithm requires anyway).
Your explanation makes sense and is consistent with the behavior of ChemDraw and Marvin, thanks. Do you have a pointer to a publication where this is specified? -greg ------------------------------------------------------------------------------ Magic Quadrant for Content-Aware Data Loss Prevention Research study explores the data loss prevention market. Includes in-depth analysis on the changes within the DLP market, and the criteria used to evaluate the strengths and weaknesses of these DLP solutions. http://www.accelacomm.com/jaw/sfnl/114/51385063/ _______________________________________________ Blueobelisk-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
