Hi Phil, Resolver is currently undergoing some changes. That said, when you query taxol, you’re querying a name unrelated to structure. With Resolver, if you query a SMILES, IUPAC, or InCHI (i.e. identifiers that carry structural information), then Resolver uses CORINA to return 3D coordinates determined by the CORINA algorithm.
On the other hand, if you query a non-structural name, then Resolver uses its connections to other databases (PubChem and others) to look-up the 3D structure. Sometimes the returned structure is 2D. I suspect that recent changes at Resolver may have resulted in a change in the taxol look up. Back in 2009, I contacted Markus Sitzmann at NIH regarding Resolver’s response to the “trivial” hexose names. They were not flat, but the stereochemistry was all over the place. I’ll leave you with his quote: “Otis, you’ve discovered Resolver’s weak link - names.” Back then, Markus would correct reported incorrect name look-ups at Resolver’s front door, but doing that would be a full time job in itself. Otis -- Otis Rothenberger o...@chemagic.org http://chemagic.org > On Jan 3, 2016, at 6:15 PM, Philip Bays <pb...@saintmarys.edu> wrote: > > Observation for both 12.23 and 01.01. When you load taxol from NCl it is not > minimized; it is flat. It did not used to be that way. I suspect it is NCl > since other molecules (cholesterol, tetracycline, etc.) are fine. > > > Philip Bays > Emeritus Professor of Chemistry > Saint Mary's College > Notre Dame, IN 46556 > pb...@saintmarys.edu > > > > ------------------------------------------------------------------------------ > _______________________________________________ > Jmol-users mailing list > Jmol-users@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/jmol-users ------------------------------------------------------------------------------ _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
