Constitutional descriptor added#642
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Jul 13, 2026
| count=mol_hydrogens.GetNumAtoms(), | ||
| ) | ||
| sums = _CARBON_NORMALIZED_PROPERTIES[:, atomic_numbers].sum(axis=1) | ||
| means = sums / atomic_numbers.size if atomic_numbers.size else np.full(8, np.nan) |
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You can assume there is at least 1 atom
| ], | ||
| dtype=np.float64, | ||
| ) | ||
| carbon_values = property_values[:, [6]] |
| assert_allclose(values, expected, rtol=1e-6, equal_nan=True) | ||
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| def test_constitutional_is_connected_to_calculator(): |
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This would be a pretty expensive test. Let's remove this for now, and later consider how to wire together individual tests and calculator
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Changes
Constitutional descriptor added and wired to calculator of mordred
Checklist before requesting a review
make test-coverage)make docsand seedocs/_build/index.html)