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Final formatting
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src/quemb/molbe/autofrag.py

Lines changed: 2 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -42,7 +42,7 @@ def graphgen(
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connectivity: str = "euclidean",
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# draw_graph: bool = True,
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):
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""" Generate fragments via adjacency graph."""
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"""Generate fragments via adjacency graph."""
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assert mol is not None
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fragment_type_order = int(be_type[-1])
@@ -141,9 +141,7 @@ def graphgen(
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raise NotImplementedError("Work in progress...")
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else:
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raise AttributeError(
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f"Connectivity metric not recognized: '{connectivity}'"
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)
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raise AttributeError(f"Connectivity metric not recognized: '{connectivity}'")
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# Remove all fragments whose AO indices can be identified as subsets of
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# another fragment's. The center site for the removed frag is then

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