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Format code with black and isort
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deepsource-autofix[bot] committed Nov 14, 2022
1 parent d49dbd8 commit b0b4978
Showing 1 changed file with 6 additions and 4 deletions.
10 changes: 6 additions & 4 deletions src/moffragmentor/sbu/node.py
Original file line number Diff line number Diff line change
Expand Up @@ -91,7 +91,7 @@ def _extract_and_wrap(node_indices, all_branching_indices, all_binding_indices,
branching_to_binding = set(binding_neighbors).intersection(all_branching_indices)

extension_points = []

for branching_idx in branching_to_binding | branching_to_node_metal:
if branching_idx in node_indices:
# find extension point
Expand All @@ -105,7 +105,7 @@ def _extract_and_wrap(node_indices, all_branching_indices, all_binding_indices,

# Now, make a copy of the structure and replace the indices with dummy atoms
dummy_structure = Structure.from_sites(mof.structure.sites)
print('binding_to_node_metal', binding_to_node_metal)
print("binding_to_node_metal", binding_to_node_metal)
for i in binding_to_node_metal:
dummy_structure.replace(i, _BINDING_DUMMY)
for i in branching_to_binding | branching_to_node_metal:
Expand All @@ -125,7 +125,7 @@ def _extract_and_wrap(node_indices, all_branching_indices, all_binding_indices,
)

inverse_mapping = {v[0]: k for k, v in mapping_w_dummy.items()}
print('inverse_mapping', inverse_mapping)
print("inverse_mapping", inverse_mapping)
# let's replace here now the atoms with the dummys as doing it beforehand might cause issues
# (e.g. we do not have the distances for a cutoffdict)

Expand All @@ -135,7 +135,9 @@ def _extract_and_wrap(node_indices, all_branching_indices, all_binding_indices,
mol_w_dummy._sites[inverse_mapping[i]] = Site(
_BRANCHING_DUMMY,
mol_w_dummy._sites[inverse_mapping[i]].coords,
properties={"original_species": str(original_mol_w_dummy_species[inverse_mapping[i]])},
properties={
"original_species": str(original_mol_w_dummy_species[inverse_mapping[i]])
},
)

for i in binding_to_node_metal:
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