Tomorrow I will implement another testmethod to check if I have an error in
my tool around the murckofragmenter. I will report what I can find out.
Nikolas Glaser <glase...@gmail.com> schrieb am Sa., 7. Jan. 2017 um
00:01 Uhr:
> I send you my testfile with PubChem-Data. In this case every molecule has
> three fragments returned as result.
>
>
> Rajarshi Guha <rajarshi.g...@gmail.com> schrieb am Fr., 6. Jan. 2017 um
> 23:51 Uhr:
>
> Hmm, according to the Javadocs you should only get one framework (ie the
> largest one if there are multiple). What is your input molecule?
>
> On Fri, Jan 6, 2017 at 5:46 PM, Nikolas Glaser <glase...@gmail.com> wrote:
>
> Hello,
>
> I want to run the MurckoFragmenter with the constructor to return
> singleFrameworkOnly=true. I would expect to get only one fragment as result
> but I found results with e.g. three fragments.
> Is it possible that the fragmenter returns three fragments cause all three
> are real murcko cores and my suggestion that I always get only one result
> is wrong or is it a bug?
>
> Thanks for replies.
> Niko
>
>
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> Rajarshi Guha | http://blog.rguha.net
> NIH Center for Advancing Translational Science
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