Excellent! I should have checked the docs.
I have been using an incredibly clumsy way of doing this with Jmol/JSME, and it
breaks on substituted allenes in JSME.
Otis
--
Otis Rothenberger
o...@chemagic.org
http://chemagic.org
> On Jun 9, 2017, at 12:09 AM, Robert Hanson wrote:
>
> 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
>> wrote:
>> Bob,
>>
>> Can Jmol generate a non-stereo SMILES for a chiral model in the window?
>>
>> Otis
>>
>>
>> --
>> Otis Rothenberger
>> o...@chemagic.org
>> 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
>> Jmol-users@lists.sourceforge.net
>> 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
>
> --
> 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
> Jmol-users@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/jmol-users
--
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
Jmol-users@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/jmol-users
