Re: [Open Babel] Filtering by functional groups question

[Geoffrey H. <geo...@gm...>]

> 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