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fix groups for disconnected halogen #725

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Merged
snelliott merged 1 commit into from
Apr 7, 2026
Merged

fix groups for disconnected halogen #725

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7 changes: 5 additions & 2 deletions src/automol/graph/base/_func_group.py
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Original file line number Diff line number Diff line change
Expand Up @@ -701,10 +701,13 @@ def halide_groups(gra):
hal_neighs = neighbors_of_type(gra, hal_idx, symb="C")
if not hal_neighs:
hal_neighs = neighbors_of_type(gra, hal_idx, symb="S")
hal_neighs = neighbors_of_type(gra, hal_idx, symb="B")
hal_neighs += neighbors_of_type(gra, hal_idx, symb="B")
hal_neighs += neighbors_of_type(gra, hal_idx, symb="O")
hal_neighs += neighbors_of_type(gra, hal_idx, symb="N")
hal_grps += ((hal_neighs[0], hal_idx),)
if hal_neighs:
hal_grps += ((hal_neighs[0], hal_idx),)
else:
hal_grps += ((None, hal_idx),)

return hal_grps

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