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Fix linear acyl radicals #721

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Merged
avcopan merged 1 commit into from
Jan 6, 2026
Merged

Fix linear acyl radicals #721

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4 changes: 2 additions & 2 deletions src/automol/graph/base/_03kekule.py
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Original file line number Diff line number Diff line change
Expand Up @@ -664,14 +664,14 @@ def nonresonant_radical_atom_keys(gra):
return atm_rad_keys


def vinyl_radical_atom_bond_keys(gra):
def vinyl_radical_atom_bond_keys(gra, min_ncount: int=1):
"""Get a mapping of vinyl radical bonds onto their radical atoms

:param gra: A graph
:return: A mappping of vinyl radical bond keys onto vinyl atom keys
:rtype: Dict[int, frozenset[int]]
"""
cand_dct = vinyl_radical_bond_candidates(gra)
cand_dct = vinyl_radical_bond_candidates(gra, min_ncount=min_ncount)
hyb_dct = atom_hybridizations(gra)
vin_dct = {k: bk for bk, k in cand_dct.items() if hyb_dct[k] == 2}
return vin_dct
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2 changes: 1 addition & 1 deletion src/automol/graph/base/_07geom.py
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Expand Up @@ -183,7 +183,7 @@ def geometry_correct_linear_vinyls(
rng_bkeys = set(itertools.chain(*rings_bond_keys(gra)))
nkeys_dct = atoms_neighbor_atom_keys(gra, ts_=False)

vin_dct = vinyl_radical_atom_bond_keys(gra)
vin_dct = vinyl_radical_atom_bond_keys(gra, min_ncount=0)

for key, bkey in vin_dct.items():
if bkey not in rng_bkeys and not bkey & excl_keys:
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