cc:Lezan Hi Patrik,
On Fri, Nov 26, 2010 at 12:31 PM, <p...@farma.ku.dk> wrote: > The paper shows the web implementation of the SMARTCyp method as well as > improvements to the method. It uses the JChemPaint applet for molecular > drawing, and CDK for molecule input, SMARTS matching and perception of > topological information, as well as rendering of output. You write that "by extracting all molecules defined as drug-like according to the ‘lip_druglike’ descriptor in the MOE software (Chemical Computing Group Inc., version 2007.09)" Do you have a reference for this 'lip_druglike' descriptor? Lezan has a descriptor ontology [0] that describes it as "One if and only if lip_violation < 2 otherwise zero." That would be rather trivial to implement in the CDK. Patrik, is this the descriptor you have been using? Egon 0.http://bitbucket.org/lh359/cml2rdf/src/a847c08d4cf3/src/test/resources/owlFiles/DescriptorOntology.owl -- Dr E.L. Willighagen Postdoctoral Research Associate University of Cambridge 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 ------------------------------------------------------------------------------ What happens now with your Lotus Notes apps - do you make another costly upgrade, or settle for being marooned without product support? Time to move off Lotus Notes and onto the cloud with Force.com, apps are easier to build, use, and manage than apps on traditional platforms. Sign up for the Lotus Notes Migration Kit to learn more. http://p.sf.net/sfu/salesforce-d2d _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
