diff --git a/src/automol/graph/base/_03kekule.py b/src/automol/graph/base/_03kekule.py index 52e7667e..d147afe2 100644 --- a/src/automol/graph/base/_03kekule.py +++ b/src/automol/graph/base/_03kekule.py @@ -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 diff --git a/src/automol/graph/base/_07geom.py b/src/automol/graph/base/_07geom.py index 2c2d4304..b025533d 100644 --- a/src/automol/graph/base/_07geom.py +++ b/src/automol/graph/base/_07geom.py @@ -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: