Dear all, I just created a new subdirectory, $RDBASE/Contrib, to be used for holding contributed code, stand-alone scripts, and the like.
The first contribution is from my colleague Anna Vulpetti: the directory LEF contains the scripts used to implement the local-environment fingerprints and analysis described in the publications: 1) A. Vulpetti, U. Hommel, G. Landrum, R. Lewis and C. Dalvit, "Design and NMR-based screening of LEF, a library of chemical fragments with different Local Environment of Fluorine" J. Am. Chem. Soc. 131 (2009) 12949-12959. http://dx.doi.org/10.1021/ja905207t 2) A. Vulpetti, G. Landrum, S. Ruedisser, P. Erbel and C. Dalvit, "19F NMR Chemical Shift Prediction with Fluorine Fingerprint Descriptor" J. of Fluorine Chemistry (2010). http://dx.doi.org/10.1016/j.jfluchem.2009.12.024 Many thanks to Anna for both the scientific collaboration and for shepherding the scripts through the Novartis approval process. If anyone else has RDKit-based code that they've used for publications or talks and they'd like to have it hosted/distributed with the RDKit in the Contrib directory, please let me know. Best Regards, -greg ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
