Hi Thomas, There may be more efficient ways to do this, but here's something that works (and isn't the slowest thing I came up with): def np_to_bv(fv): bv = DataStructs.ExplicitBitVect(len(fv)) for i,v in enumerate(fv): if v: bv.SetBit(i) return bv
-greg On Thu, Nov 14, 2019 at 3:47 PM Thomas Evangelidis <teva...@gmail.com> wrote: > Greetings, > > I am opening this old thread again for someone to answer my initial > question this time, which was "How do I convert numpy.ndarray objects to > rdkit.DataStructs.ExplicitBitVect objects?". At the time I asked > the question I circumvented the problem by calculating Tanimoto > similarities with Scipy, but now I want to utilize all similarity functions > offered by rdkit.DataStructs. I am struggling with that for quite some time > although I feel that the answer is simple. > > So basically, I have these arrays and want to calculate their > DataStructs.McConnaugheySimilarity similarity. How do I do it? > > fv1 = numpy.array([1,1,0,0,1,0,1]) > > > fv2 = numpy.array([0,1,1,0,1,0,0]) > > Thanks in advance. > Thomas > > > -- > > ====================================================================== > > Dr. Thomas Evangelidis > > Research Scientist > > IOCB - Institute of Organic Chemistry and Biochemistry of the Czech > Academy of Sciences <https://www.uochb.cz/web/structure/31.html?lang=en>, > Prague, > Czech Republic > & > CEITEC - Central European Institute of Technology <https://www.ceitec.eu/> > , Brno, Czech Republic > > email: teva...@gmail.com, Twitter: tevangelidis > <https://twitter.com/tevangelidis>, LinkedIn: Thomas Evangelidis > <https://www.linkedin.com/in/thomas-evangelidis-495b45125/> > > website: https://sites.google.com/site/thomasevangelidishomepage/ > > > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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