> Not really a contribution in answering the question, but I've been thinking > about the potential uses of such an open-source database? Synthesis design? > Virtual library enumeration? Any other ideas?
I'm interested in such a library also for teaching purposes. The idea would be a website or an Avogadro feature, where students draw a molecule, reactive functional groups are highlighted via SMARTS and either a list of potential reactions is listed, or a student is expected to draw the product for a given specified reaction. The up-side is that students can also see with complex molecules, that unwanted reactions can occur (i.e, the need for protecting functional groups). But yes, there's a huge need for synthetic design, library enumeration, diversity generation, or even estimates of synthetic accessibility. Cheers, -Geoff ------------------------------------------------------------------------------ October Webinars: Code for Performance Free Intel webinars can help you accelerate application performance. Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most from the latest Intel processors and coprocessors. See abstracts and register > http://pubads.g.doubleclick.net/gampad/clk?id=60135031&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
