Re: [Jmol-users] Jmol SMILES Question

[Robert H. <ha...@st...>]

*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
>
>
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-- 
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