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 > > > ------------------------------------------------------------------------------ > Check out the vibrant tech community on one of the world's most > engaging tech sites, SlashDot.org! http://sdm.link/slashdot > _______________________________________________ > Cdk-user mailing list > Cdk-user@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/cdk-user > > > > > -- > Rajarshi Guha | http://blog.rguha.net > NIH Center for Advancing Translational Science >
PubChem_TestSet_NoTrivial_2016-12-15.sdf
Description: Binary data
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