small update to __init__ file

valence-labs · Mar 6, 2024 · c2229e3 · c2229e3
1 parent 4d9a4ba
commit c2229e3
Show file tree

Hide file tree

Showing 2 changed files with 4 additions and 2 deletions.
diff --git a/src/openqdc/datasets/interaction/__init__.py b/src/openqdc/datasets/interaction/__init__.py
@@ -45,6 +45,10 @@ def __dir__():
 if TYPE_CHECKING or os.environ.get("OPENQDC_DISABLE_LAZY_LOADING", "0") == "1":
     from .base import BaseInteractionDataset
     from .des370k import DES370K
+    from .des5m import DES5M
+    from .metcalf import Metcalf
+    from .dess66 import DESS66
+    from .dess66x8 import DESS66x8
 
     __all__ = [
         "BaseInteractionDataset",

diff --git a/src/openqdc/datasets/interaction/des370k.py b/src/openqdc/datasets/interaction/des370k.py
@@ -86,8 +86,6 @@ def read_raw_entries(self) -> List[Dict]:
             energies = np.array(row[self.energy_target_names].values).astype(np.float32)[None, :]
 
             name = np.array([smiles0 + "." + smiles1])
-            canon_smiles0 = Chem.MolToSmiles(Chem.MolFromSmiles(smiles0))
-            canon_smiles1 = Chem.MolToSmiles(Chem.MolFromSmiles(smiles1))
 
             subsets = []
             # for smiles in [canon_smiles0, canon_smiles1]: