Hi Andy, If a web service would be acceptable, you should check out http://ochem.eu/.
- Noel On 2 December 2011 15:15, Andrew Lang <[email protected]> wrote: > > There are plenty of ways I now know to create CDK descriptors and build > models but I'm looking for the best way to distribute them as a desktop > application. > > My dream program would be one where you would input a SMILES (GUI), it would > generate the CDK descriptors and then report back (user selected) predicted > properties based upon Open models (linear, random forest, etc) with the > ability to download and add new models (like you can add new functionality > with R). A command line option that does batches would be important too. > > Does this program exist? > > Thanks, > > Andy > > > ------------------------------------------------------------------------------ > All the data continuously generated in your IT infrastructure > contains a definitive record of customers, application performance, > security threats, fraudulent activity, and more. Splunk takes this > data and makes sense of it. IT sense. And common sense. > http://p.sf.net/sfu/splunk-novd2d > _______________________________________________ > Blueobelisk-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss > ------------------------------------------------------------------------------ All the data continuously generated in your IT infrastructure contains a definitive record of customers, application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-novd2d _______________________________________________ Blueobelisk-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/blueobelisk-discuss
