There is no volume descriptor per se; however, the surface area class, I think, also returns a volume
On May 29, 2011, at 11:44 AM, Egon Willighagen wrote: > Hi all, > > does the CDK have a descriptor reflecting molecular volume? The below > email asks a bit more though... > > Egon > > ---------- Forwarded message ---------- > From: Rudy J. Richardson <rjr...@umich.edu> > Date: Sun, May 29, 2011 at 5:41 PM > Subject: [Bioclipse-users] Add Molecular Volume Descriptor > To: bioclipse-us...@lists.sourceforge.net > > > To whom it may concern: > > Perhaps I missed it in the list of molecular descriptors, but I did > not > see Molecular Volume as a descriptor. It would seem that this would > be a > good descriptor to have. It could be either the van der Waals volume > of > the entire molecule in the case of a reversible ligand, or a partial > van > der Waals volume of the molecule minus its leaving group for ligands > that > bind covalently to enzymes. Marvin Sketch now includes a calculator > plugin > for van der Waals volume under "Geometry", which would make this > parameter > readily available. Thank you. --Rudy > > > ------------------------------------------------------------------------------ > vRanger cuts backup time in half-while increasing security. > With the market-leading solution for virtual backup and recovery, > you get blazing-fast, flexible, and affordable data protection. > Download your free trial now. > http://p.sf.net/sfu/quest-d2dcopy1 > _______________________________________________ > Bioclipse-users mailing list > bioclipse-us...@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/bioclipse-users > > > > -- > 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 > > ------------------------------------------------------------------------------ > vRanger cuts backup time in half-while increasing security. > With the market-leading solution for virtual backup and recovery, > you get blazing-fast, flexible, and affordable data protection. > Download your free trial now. > http://p.sf.net/sfu/quest-d2dcopy1 > _______________________________________________ > Cdk-user mailing list > Cdk-user@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/cdk-user ---------------------------------------------------- Rajarshi Guha | NIH Chemical Genomics Center http://www.rguha.net | http://ncgc.nih.gov ---------------------------------------------------- So the Zen master asked the hot-dog vendor, "Can you make me one with everything?" - TauZero on Slashdot ------------------------------------------------------------------------------ vRanger cuts backup time in half-while increasing security. With the market-leading solution for virtual backup and recovery, you get blazing-fast, flexible, and affordable data protection. Download your free trial now. http://p.sf.net/sfu/quest-d2dcopy1 _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
