generating valid random SMILES, water ice modelling
eugene.leitl at lrz.uni-muenchen.de
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
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