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Fix: Prevent crash due to failed linear segment extension #681

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Merged
avcopan merged 1 commit into from
Sep 12, 2025
Merged

Fix: Prevent crash due to failed linear segment extension #681

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9 changes: 3 additions & 6 deletions automol/graph/base/_03kekule.py
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Original file line number Diff line number Diff line change
Expand Up @@ -360,8 +360,6 @@ def linear_segment_cap_keys(
:returns: A dictionary mapping linear segments onto their in-line neighbors
:rtype: Dict[List[int], Tuple[Optional[int], Optional[int]]]
"""
err_msg = f"gra = {gra}\nlin_keys = {lin_keys}\nextend = {extend}"

nkeys_dct = atoms_neighbor_atom_keys(gra)
lin_nkeys_dct = linear_atoms_neighbor_atom_keys(gra, dummy=True)
lin_keys = frozenset(lin_nkeys_dct.keys()) if lin_keys is None else lin_keys
Expand Down Expand Up @@ -410,13 +408,12 @@ def linear_segment_cap_keys(
ext_nkey2s = ext_nkeys[1:]

# Add in-line neighbors to the extended keys list, if not None
# Bug fix: Require len(ext_nkey1s) == 1 -> only do the extension if unambiguous
ext_keys = keys
if ext_nkey1s:
assert len(ext_nkey1s) == 1, f"{err_msg}\next_nkey1s = {ext_nkey1s}"
if ext_nkey1s and len(ext_nkey1s) == 1:
ext_keys = (*ext_nkey1s, *ext_keys)

if ext_nkey2s:
assert len(ext_nkey1s) == 1, f"{err_msg}\next_nkey2s = {ext_nkey2s}"
if ext_nkey2s and len(ext_nkey2s) == 1:
ext_keys = (*ext_keys, *ext_nkey2s)

if extend:
Expand Down