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
