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MolAdvisor fix #183

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Sep 5, 2023
Merged

MolAdvisor fix #183

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11 changes: 7 additions & 4 deletions examples/molecule_search/mol_advisor.py
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Original file line number Diff line number Diff line change
Expand Up @@ -49,10 +49,13 @@ def propose_atom_removal(mol_graph: MolGraph) -> Sequence[int]:
Proposes atoms that can be removed - any atom, which deletion will not increase the number of connected
components of the molecule.
"""
nx_graph = mol_graph.get_nx_graph()
art_points_ids = nx.articulation_points(nx_graph)
atom_ids = np.arange(mol_graph.heavy_atoms_number)
return list(set(atom_ids) - set(art_points_ids))
if mol_graph.heavy_atoms_number > 1:
nx_graph = mol_graph.get_nx_graph()
art_points_ids = nx.articulation_points(nx_graph)
atom_ids = np.arange(mol_graph.heavy_atoms_number)
return list(set(atom_ids) - set(art_points_ids))
else:
return []

@staticmethod
def propose_connection(mol_graph: MolGraph) -> Sequence[Tuple[int, int]]:
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