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int bug fix.
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architector/io_process_input.py

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -78,7 +78,7 @@ def assign_ligType_default(core_geo_class, ligsmiles, ligcoords, metal,
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rings = OBmol.GetSSSR()
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is_cp = False
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for ring in rings:
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if all(ring.IsInRing(x+1) for x in ligcoords) and (len(ligcoords) > 2) and (ring.IsAromatic()):
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if all(ring.IsInRing(int(x+1)) for x in ligcoords) and (len(ligcoords) > 2) and (ring.IsAromatic()):
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is_cp = True
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total_edge_bound = 0 # Check for coordination atoms that are neighbors of each other.
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for i, ca1 in enumerate(ligcoords[:-1]):

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