> I am quite new to Obabel, and I am trying to filter out diamines and > polyamines from group of amines in .smi format. > As final result I would like to have a group of mono-amines..,
My suggestion would be to add a SMARTS descriptor to plugindefines.txt (you don’t mention what OS you’re using, but it should be possible to find and edit this file). Add something like this: SmartsDescriptor namines N* Number of amines Then you can use this new descriptor for filtering: http://openbabel.org/docs/current/Command-line_tools/babel.html#filtering-molecules-from-a-multimolecule-file obabel lotsOfAmines.smi -ocopy -O monoAmines.smi --filter "namines < 2” Hope that helps, -Geoff ------------------------------------------------------------------------------ Flow-based real-time traffic analytics software. Cisco certified tool. Monitor traffic, SLAs, QoS, Medianet, WAAS etc. with NetFlow Analyzer Customize your own dashboards, set traffic alerts and generate reports. Network behavioral analysis & security monitoring. All-in-one tool. http://pubads.g.doubleclick.net/gampad/clk?id=126839071&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
