Yes - see https://open-babel.readthedocs.io/en/latest/WritePlugins/AddNewDescriptor.html
Let us know if it's not clear or you need any other information. I think the documentation is only partial. There are other descriptors that can be added, such as filters, but it's a start. Regards, - Noel On Mon, 24 Sep 2018 at 23:25, Scalfani, Vincent <vfscalf...@ua.edu> wrote: > Hello, > > > > Is it possible to define my own SMARTS pattern for calculating numerical > descriptors via the command line? For example, to calculate the number of > aromatic bonds, I am using append like this: > > > > >> obabel aspirin.sdf -osmi --append abonds > > > > https://open-babel.readthedocs.io/en/latest/Descriptors/descriptors.html > > > > Is it possible to append with a user defined SMARTS pattern, such as count > number of carboxylic acids? ([CX3](=O)[OX2H1]) > > > > Thanks! > > > > Vin Scalfani > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >
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