Ah. How are you getting the fragments?
getFragments() will return all relevant fragments.
getFrameworks() should return a single framework is singleFrameworkOnly =
true
On Fri, Jan 6, 2017 at 6:01 PM, Nikolas Glaser <glase...@gmail.com> wrote:
> 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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Rajarshi Guha | http://blog.rguha.net
NIH Center for Advancing Translational Science
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