At some point I have uploaded a stand-alone utility for MCS search based on
OpenBabel.
It's not extremely fast and probably best used for educational purposes.
This tool used to be somewhere in the contrib section of openbabel, the
source code is very compact and should be easy to
understand/use/modify.
I think Andrew Dalke has a much more advanced solution, though it might be
for RDKit and not OpenBabel.
Hope this helps.
Igor
On Mon, Dec 8, 2014 at 2:40 PM, Stefano Forli <fo...@scripps.edu> wrote:
> Hi,
> I searched online but I couldn't find any information about performing MCS
> with OpenBabel
> (other than a comment in Noel's blog [1]).
>
> If anybody has advices or links of
> discussions/documentation/implementations, it would be
> more than welcome.
>
> Thanks,
>
> S
>
>
> [1] http://baoilleach.blogspot.com/2012/12/intro-to-open-babel.html
>
> --
> Stefano Forli, PhD
>
> Staff Scientist
> Molecular Graphics Laboratory
> Dept. of Integrative Structural
> and Computational Biology, MB-112F
> The Scripps Research Institute
> 10550 North Torrey Pines Road
> La Jolla, CA 92037-1000, USA.
>
> tel: +1 (858)784-2055
> fax: +1 (858)784-2860
> email: fo...@scripps.edu
> http://www.scripps.edu/~forli/
>
>
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