From: Egon W. <e.w...@sc...> - 2006-07-04 08:01:15
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On Tuesday 04 July 2006 10:01, Miguel Rojas Cherto wrote: > This will also modify or eliminate the setParameters method which was the > key function to set the atom-targetPosition to calculate, isn't it. Well, the function of the parameters was not so much to pick the IAtom in the molecule, but set descriptor parameters. For example, for Gasteiger-Marsili charges (total, sigma, ...) one such parameter would be the number of iterations. Egon -- Egon Willighagen http://chem-bla-ics.blogspot.com/ |