There may be a better way (my python is rudimentary),
explicitList = numpy.array([0, 1, 1, 1, 0, 1, 0, 1, 0, 1, 1, 1, 0, 1,
1, 1, 1, 1, 0, 0])
onbits = numpy.where(explicitList==1)[0].tolist()
bv1 = DataStructs.SparseBitVect(20)
bv1.SetBitsFromList(onbits)
bv1
for i in range(20):
print(bv1.GetBit(i))
False
True
True
True
False
True
False
True
False
True
True
True
False
True
True
True
True
True
False
False
Jason Biggs
On Thu, Jan 11, 2018 at 9:30 AM, Michał Nowotka <mmm...@gmail.com> wrote:
> Hi,
>
> Imagine I have two numpy arrays containing zeros and ones (or bools)
> effectively being fingerprints:
>
> np_1, np_2 = some_fingerprints_as_np_arrays()
>
> I want to convert them both to rdkit fingerprint objects so I can use
> DiceSimilarity:
>
> from rdkit import DataStructs
>
> # this won't work becuse of type incompatibility
> DataStructs.DiceSimilarity(np_1, np_2)
>
> In the http://www.rdkit.org/Python_Docs/rdkit.DataStructs.
> cDataStructs.ExplicitBitVect-class.html
> docs I can't find any constructor apart from FromBase64.
> Any hints?
>
> Cheers,
>
> Michał
>
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