Add Mordred Aromatic descriptors#568
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pkacprzak5 wants to merge 1 commit intopk-mordred-adjacency-matrixfrom
Open
Add Mordred Aromatic descriptors#568pkacprzak5 wants to merge 1 commit intopk-mordred-adjacency-matrixfrom
pkacprzak5 wants to merge 1 commit intopk-mordred-adjacency-matrixfrom
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j-adamczyk
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May 4, 2026
| """ | ||
| Compute Mordred aromatic atom and bond count descriptors. | ||
| """ | ||
| return cache.aromatic_values.copy(), FEATURE_NAMES |
| def _aromatic_values(mol: Mol) -> np.ndarray: | ||
| return np.asarray( | ||
| [ | ||
| sum(1 for atom in mol.GetAtoms() if atom.GetIsAromatic()), |
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Why not just sum atom.GetIsAromatic()?
| return np.asarray( | ||
| [ | ||
| sum(1 for atom in mol.GetAtoms() if atom.GetIsAromatic()), | ||
| sum(1 for bond in mol.GetBonds() if bond.GetIsAromatic()), |
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