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lines changed Original file line number Diff line number Diff line change @@ -146,6 +146,8 @@ def __init__(
146146 assert aug_smiles_variations == "max" or (
147147 int (aug_smiles_variations ) and int (aug_smiles_variations ) >= 1
148148 ), ""
149+ kwargs .setdefault ("reader_kwargs" , {}).update (canonicalize_smiles = False )
150+
149151 self .augment_smiles = augment_smiles
150152 self .aug_smiles_variations = aug_smiles_variations
151153 # predict only single class (given as id of one of the classes present in the raw data set)
@@ -162,6 +164,8 @@ def __init__(
162164 _init_kwargs ["chebi_version" ] = self .chebi_version_train
163165 self ._chebi_version_train_obj = self .__class__ (
164166 single_class = self .single_class ,
167+ augment_smiles = self .augment_smiles ,
168+ aug_smiles_variations = self .aug_smiles_variations ,
165169 ** _init_kwargs ,
166170 )
167171
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