You may also want to consider Python. The following counts the number
of matches to "#6" in toluene.
>>> import pybel
>>> print len(pybel.Smarts("[#6]").findall(pybel.readstring("smi", "c1ccccc1C"))
On 7 May 2015 at 22:11, amprimiriam <dalrin.amaladha...@mail.mcgill.ca> wrote:
> Hi,
>
> I am trying to identify all the UNIFAC functional subgroups that exist in a
> molecule as part of my research on Aerosols. I have just installed the
> Openbabel Toolkit and I am planning to use Microsoft Visual Studio C++ as
> platform for the API and I am really excited about using the toolkit for my
> research.
>
> My plan is to use a set of predefined SMARTS rules on the input molecules
> which are in SMILES format and identify the UNIFAC functional subgroups and
> the number of each specific subgroup of the molecule. I wish to get some
> insight to which functionalities of OpenBabel API can be used to achieve
> this task. If anybody has some previous experience of working in a similar
> situation, please help me out.
>
> Thank you,
>
> Ampritta
>
>
>
> --
> View this message in context:
> http://forums.openbabel.org/Identifying-functional-groups-in-a-molecule-using-OpenBabel-tp4658507.html
> Sent from the General discussion mailing list archive at Nabble.com.
>
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