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bug fix for combined haptic and dentate ligands #310

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Jan 27, 2025
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bug fix for combined haptic and dentate ligands #310

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3 changes: 3 additions & 0 deletions molSimplify/Classes/mol2D.py
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Original file line number Diff line number Diff line change
Expand Up @@ -329,6 +329,9 @@
# remove all paths which are subsets of other paths
coordination_paths = [path for path in coordination_paths if not any(
set(path).issubset(set(other_path)) and path != other_path for other_path in coordination_paths)]
# add back in isolated atoms which are not in any paths
coordination_paths.extend(

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[[atom] for atom in set(catoms) - set(atom for path in coordination_paths for atom in path)])

denticity = len(coordination_paths)
hapticity = [len(path) for path in coordination_paths]
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