Skip to content

Commit f127b5e

Browse files
committed
if aug is true, set reader's canoncialize as False
#118 (comment)
1 parent 30c5065 commit f127b5e

File tree

1 file changed

+4
-0
lines changed

1 file changed

+4
-0
lines changed

chebai/preprocessing/datasets/chebi.py

Lines changed: 4 additions & 0 deletions
Original file line numberDiff line numberDiff 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

0 commit comments

Comments
 (0)