generating valid random SMILES, water ice modelling

Eugene Leitl eugene.leitl at
Wed Jun 23 16:47:47 EDT 1999

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

Also, I'd be thankful for any comments whether it is feasible
(accuracy and accessiblity of the time domain -- the planned system
will have 8 nodes of about ~500 MHz Alpha equivalent) to model water 
ice formation and melting using the Amber or CHARMm force fields. 

Pointers to papers on large-scale water/water ice modelling are 
extremely welcome.


Eugene Leitl

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