generating valid random SMILES, water ice modelling

Berthold Höllmann bhoel at server.python.net
Thu Jun 24 10:00:18 CEST 1999


Eugene Leitl wrote:
> 
> Does anybody have (preferably Python, but I'd be thankful for
> anything) code to generate random but valid SMILES? Thanks a bunch.
> 
Hello,

I've ported David W. Sanderson's smiley program to Python. It also works
as a package. I have'nt released it yet because it needs the original
smiley definition by David W. Sanderson. I don'nt wanted to ship this
file without permission of Mr. Sanderson, but havn't receved any anwer
to my request. Though it is some month now since I asked, I dont't
expect an answer anymore. So I change my prepared distribution to
include the original C version and put it to my starship homepage with
the next update. In the meantime, if you are interested, drop me a mail.

Cheers

Berthold
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