Hi,
In DataStrucs there are CreateFrom* functions which do what you want,
although you'd have to pass numpy array to a string of ints. ''.join(array)
would probably be enough.
See
http://www.rdkit.org/Python_Docs/rdkit.DataStructs.cDataStructs-module.html#CreateFromBitString
Pozdrawiam, |
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):
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
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