> I am able to filter my SDF file using one SMARTS pattern at a time, but I > was wondering if OB provides a simple way of filtering all PAINS in one go.
At the moment, no. But if someone posts the set of SMARTS patterns, it’s easy to add this as a filter to plugindefines.txt. -Geoff ------------------------------------------------------------------------------ Transform Data into Opportunity. Accelerate data analysis in your applications with Intel Data Analytics Acceleration Library. Click to learn more. http://pubads.g.doubleclick.net/gampad/clk?id=278785231&iu=/4140 _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
