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The ´self_tanimoto_similarity´ function equates matrix_a to itself, and then it calls the tanimoto_similarity_sparse. Calculating norm_2 is repeated in this case which is unnecessarily costly for large arrays. See
The ´self_tanimoto_similarity´ function equates matrix_a to itself, and then it calls the
tanimoto_similarity_sparse
. Calculating norm_2 is repeated in this case which is unnecessarily costly for large arrays. SeeMolPipeline/molpipeline/utils/kernel.py
Line 29 in 8190785
We can add a simple check for identity of the two matrices to avoid redundant computation.
Thanks to Afnan for bringing this to our attention!
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