Hello, I have downloaded a subset of the PubChem database in SDF format. On the other hand, I have a file containing SMARTS for about 500 undesirable functionalities.
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. Kind regards, Miro -- View this message in context: http://forums.openbabel.org/PAINS-filtering-tp4659223.html Sent from the General discussion mailing list archive at Nabble.com. ------------------------------------------------------------------------------ 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
