From: Robert H. <ha...@st...> - 2017-06-09 04:10:00
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*print {*}.find("smiles/nostereo")* see https://jcheminf.springeropen.com/articles/10.1186/s13321-016-0160-4 *Directives /noStereo/ and /invertStereo/ are very useful because they allow re-use of SMILES strings for different types of stereochemical matches without having to remove or switch the stereochemical designations in the strings themselves, which can be quite complicated. The directive /noStereo/ simply ignores all stereochemistry indicated in the SMILES string, including both stereochemistry at chirality centers as well as cis/trans double-bond stereochemistry. The directive /invertStereo/ inverts all chirality designations, allowing efficient checking for enantiomers. * Bob On Thu, Jun 8, 2017 at 3:41 PM, Otis Rothenberger <osr...@ch...> wrote: > Bob, > > Can Jmol generate a non-stereo SMILES for a chiral model in the window? > > Otis > > > -- > Otis Rothenberger > ot...@ch... > http://chemagic.org > > > ------------------------------------------------------------ > ------------------ > Check out the vibrant tech community on one of the world's most > engaging tech sites, Slashdot.org! http://sdm.link/slashdot > _______________________________________________ > Jmol-users mailing list > Jmo...@li... > https://lists.sourceforge.net/lists/listinfo/jmol-users > > -- Robert M. Hanson Professor of Chemistry St. Olaf College Northfield, MN http://www.stolaf.edu/people/hansonr If nature does not answer first what we want, it is better to take what answer we get. -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900 |