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fix + test#40

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tislam2-hue merged 3 commits into
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rdkit-hydrogen-map-fix
Jul 8, 2026
Merged

fix + test#40
tislam2-hue merged 3 commits into
masterfrom
rdkit-hydrogen-map-fix

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RDKIT fallback for aromatic molecules no longer throw away hydrogen maps. Also xyz_from_smiles and geo_via_rdkit are updated to use functions from util/rdkit.py in stead of writing them every time. One test added to verify helpers work as expected by seeing if the adjacency generated from a smiles string with mapped hydrogens is the same as that with unmapped hydrogens.

@tislam2-hue tislam2-hue requested a review from erm42 June 29, 2026 22:35
Comment thread yarp/util/rdkit.py
@erm42 erm42 requested a review from T-Burton-ND July 2, 2026 18:13
Comment thread yarp/util/rdkit.py
@tislam2-hue tislam2-hue merged commit e1deb11 into master Jul 8, 2026
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@tislam2-hue tislam2-hue deleted the rdkit-hydrogen-map-fix branch July 8, 2026 18:00
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