Have a look at http://www.macinchem.org/reviews/pains/painsFilter.php
Cheers Chris > On 15 Mar 2016, at 12:10, openbabel-discuss-requ...@lists.sourceforge.net > wrote: > > Send OpenBabel-discuss mailing list submissions to > openbabel-discuss@lists.sourceforge.net > > To subscribe or unsubscribe via the World Wide Web, visit > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > or, via email, send a message with subject or body 'help' to > openbabel-discuss-requ...@lists.sourceforge.net > > You can reach the person managing the list at > openbabel-discuss-ow...@lists.sourceforge.net > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of OpenBabel-discuss digest..." > > > Today's Topics: > > 1. PAINS filtering (mirix) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 14 Mar 2016 08:36:56 -0700 (PDT) > From: mirix <miromo...@gmail.com> > Subject: [Open Babel] PAINS filtering > To: openbabel-discuss@lists.sourceforge.net > Message-ID: <1457969816409-4659223.p...@n4.nabble.com> > Content-Type: text/plain; charset=us-ascii > > 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 > > > End of OpenBabel-discuss Digest, Vol 118, Issue 11 > ************************************************** ------------------------------------------------------------------------------ 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
