Dear Rudy, On Tue, Jun 7, 2011 at 3:56 PM, Rudy J. Richardson <rjr...@umich.edu> wrote: > I do not have a specific algorithm at hand for calculating the van der Waals > molecular volume. However, there is a calculator plugin for ChemAxon Marvin > Sketch that calculates this descriptor.
I implemented that algorithm proposed in this 2003 paper: Zhao, Y. H., Abraham, M. H., Zissimos, A. M., Sep. 2003. Fast calculation of van der waals volume as a sum of atomic and bond contributions and its application to drug compounds. The Journal of Organic Chemistry 68 (19), 7368-7373. URL http://dx.doi.org/10.1021/jo034808o The code is available here: https://github.com/egonw/cdk/commits/288-14x-volumeDescriptor (Six commits...) But I have not wrapped it as a descriptor yet... I will also try to port of to the CDK version used by Bioclipse 2.5... but all that not before this weekend. 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 _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
