generating valid random SMILES, water ice modelling

Eugene Leitl eugene.leitl at lrz.uni-muenchen.de
Wed Jun 23 22:47:47 CEST 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.

TIA,

Eugene Leitl




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