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/
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