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MAJOR-BUG for node/edge predictions: Added ordered=True to to_mol #503

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Jan 19, 2024
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4 changes: 2 additions & 2 deletions graphium/features/featurizer.py
Original file line number Diff line number Diff line change
Expand Up @@ -743,7 +743,7 @@ def mol_to_adj_and_features(
"""

if isinstance(mol, str):
mol = dm.to_mol(mol)
mol = dm.to_mol(mol, ordered=True)

# Add or remove explicit hydrogens
if explicit_H:
Expand Down Expand Up @@ -1071,7 +1071,7 @@ def mol_to_graph_dict(
input_mol = mol
try:
if isinstance(mol, str):
mol = dm.to_mol(mol)
mol = dm.to_mol(mol, ordered=True)
if explicit_H:
mol = Chem.AddHs(mol)
else:
Expand Down