Hi Greg, I checked, but I did not find any saved documents. The code is 10 years old. What I wrote is from memory, plus code comments.
> -----Ursprüngliche Nachricht----- > Von: Greg Landrum [mailto:[email protected]] > Gesendet: Sonntag, 24. Juli 2011 05:18 > An: Wolf Ihlenfeldt > Cc: BlueObelisk-Discuss > Betreff: Re: [BlueObelisk-discuss] question: rules for absolute > stereochemistry labels of chiral phosphates > > 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 ------------------------------------------------------------------------------ Storage Efficiency Calculator This modeling tool is based on patent-pending intellectual property that has been used successfully in hundreds of IBM storage optimization engage- ments, worldwide. Store less, Store more with what you own, Move data to the right place. Try It Now! http://www.accelacomm.com/jaw/sfnl/114/51427378/ _______________________________________________ Blueobelisk-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
