Dear all, I announced this at Goslar but just realized I hadn't posted to the mailing list: We've recently been doing some work with the guys at knime.com to develop some RDKit-based nodes that add basic cheminformatics functionality to knime. A beta version of these nodes is available in a zipped update site here: http://labs.knime.org/update/org.rdkit.0.9.0.zip
You can install these directly into knime using its Update Manager. Note that you do *not* need an RDKit install to use the knime nodes. They should work out of the box on 32 bit windows systems, 32 and 64 bit linux systems, and 64 bit mac systems (though here you will need to use a beta version of knime). Current functionality includes: - Conversion to/from RDKit molecules - generation of canonical smiles - fingerprinting - substructure filtering - chemical reactions The plan is to polish these nodes over the next couple of weeks, maybe add one or two more pieces of key functionality, and have everything ready for a release in early December. Please give the nodes a try and let me know what you think or if you have suggestions for improvements. Many thanks to Thorsten and Bernd at knime.com who made this all possible. Best Regards, -greg ------------------------------------------------------------------------------ Centralized Desktop Delivery: Dell and VMware Reference Architecture Simplifying enterprise desktop deployment and management using Dell EqualLogic storage and VMware View: A highly scalable, end-to-end client virtualization framework. Read more! http://p.sf.net/sfu/dell-eql-dev2dev _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
