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
>
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss

Reply via email to