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/
>
>
>
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