Might be better as a plugin descriptor...? On 17 September 2013 17:03, Geoffrey Hutchison <geo...@pitt.edu> wrote: > We recently published a paper where we needed reasonably accurate estimations > of the van der Waals volume of molecules. I'm attaching a contributed script > that does this by Monte Carlo (i.e., determination of an enclosing box, > picking random points and determining the ratio of the volume between the box > and the molecule). > > I suspect other people may find this useful. Should I code it up as a C++ > command-line tool? (obvolume?) > > Cheers, > -Geoff > > > > --- > Prof. Geoffrey Hutchison > Department of Chemistry > University of Pittsburgh > tel: (412) 648-0492 > email: geo...@pitt.edu > web: http://hutchison.chem.pitt.edu/ > > > ------------------------------------------------------------------------------ > LIMITED TIME SALE - Full Year of Microsoft Training For Just $49.99! > 1,500+ hours of tutorials including VisualStudio 2012, Windows 8, SharePoint > 2013, SQL 2012, MVC 4, more. BEST VALUE: New Multi-Library Power Pack includes > Mobile, Cloud, Java, and UX Design. Lowest price ever! Ends 9/20/13. > http://pubads.g.doubleclick.net/gampad/clk?id=58041151&iu=/4140/ostg.clktrk > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >
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