Hi Miguel! On Tue, Jun 7, 2011 at 6:18 PM, Miguel Howard <mig...@jmol.org> wrote: > Actually, I did the original marching cubes implementation.
Oops, sorry! (and cool that you are still listening in!) > My recollection is that it did *not* calculate volume. However, it > seems to me that it would be straightforward to do. I suspect that any > "partial" boxes could be counted as 1/2 a cubic unit. For now, I'll go with what 'isosurface volume' gives me. The context is that someone asked on the Bioclipse list for a volume descriptor... so, I might in fact end up using Jmol to become a QSAR descriptor calculation engine :) Or maybe I'll port the code to the CDK... In either case, neither of these this month, but hopefully over the summer holidays... I also found this approximation method, using atomic contributions and a parameterized correction factor: http://www.ccl.net/qsar/archives/att-0569/vanderWaals_pdf Egon -- Dr E.L. Willighagen Postdoctoral Researcher Institutet för miljömedicin Karolinska Institutet (http://ki.se/imm) Homepage: http://egonw.github.com/ LinkedIn: http://se.linkedin.com/in/egonw Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ------------------------------------------------------------------------------ EditLive Enterprise is the world's most technically advanced content authoring tool. Experience the power of Track Changes, Inline Image Editing and ensure content is compliant with Accessibility Checking. http://p.sf.net/sfu/ephox-dev2dev _______________________________________________ Jmol-developers mailing list Jmol-developers@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-developers
