On Mon, Feb 7, 2011 at 6:06 PM, hari jayaram <hari...@gmail.com> wrote:
> I then tried the molecule glevec input as an sdf file in Rajarshis > descriptor calculation GUI (http://rguha.net/code/java/cdkdesc.html) . That > too kept suggesting its doing something but never created an output file > with the data. I just used the current version of CDKDescUI with the SMILES for gleevec and it worked fine for TPSA, Lipinski rules, H-bond donor & acceptor -- Rajarshi Guha NIH Chemical Genomics Center ------------------------------------------------------------------------------ The ultimate all-in-one performance toolkit: Intel(R) Parallel Studio XE: Pinpoint memory and threading errors before they happen. Find and fix more than 250 security defects in the development cycle. Locate bottlenecks in serial and parallel code that limit performance. http://p.sf.net/sfu/intel-dev2devfeb _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
