Mordred BCUT#623
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…rdred_estate # Conflicts: # skfp/fingerprints/_new_mordred/calculator.py
# Conflicts: # skfp/fingerprints/_new_mordred/calculator.py
# Conflicts: # tests/fingerprints/_new_mordred/atomic_properties.py # tests/fingerprints/_new_mordred/estate.py
# Conflicts: # skfp/fingerprints/_new_mordred/descriptors/morse.py # skfp/fingerprints/_new_mordred/utils/graph_matrix.py # tests/descriptors/topological.py # tests/fingerprints/new_mordred_fp.py
my-alaska
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Jun 24, 2026
| props = np.fromiter( | ||
| (func(a) for a in mol.GetAtoms()), # type: ignore | ||
| dtype=np.float32, | ||
| count=mol.GetNumAtoms(), |
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It's a good practice to memoize mol.GetNumAtoms() before the loop
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Changes
Mordred BCUT descriptors. About 3x faster than original.
Checklist before requesting a review
make test-coverage)make docsand seedocs/_build/index.html)