Yes, sure. Understand that symmetry depends upon conformation, not just
connectivity, so what you ask is not necessarily possible. Your best bet
is to use those SMILES strings as chemical identifiers to load a compound
into Jmol from the NIH Chemical Identifier Resolver. This is done, for
example, for ethane, using:
load $CC
Then use
calculate pointgroup
or
x = script("calculate pointgroup")
to get the point group, which in this case will read
D(infinity)h
On Fri, Feb 24, 2017 at 2:42 PM, mehmet yirik <mehmetazizyi...@outlook.com>
wrote:
> Dear All,
>
>
> I am new with JAVA and try to claculate point group of a list of
> molecules. (I have a list of SMILES.) Can you inform me about how to use
> Jmol for that ? Please reply as soon as you can.
>
>
> All the Best,
>
> Aziz
>
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--
Robert M. Hanson
Larson-Anderson 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
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