fix bug in torsiondrive_dataset with duplicated initial_molecules
@@ -16,7 +16,7 @@ from ..visualization import custom_plot
class TDRecord(BaseModel):
"""Data model for the `reactions` list in Dataset"""
name: str
- initial_molecules: List[ObjectId]
+ initial_molecules: Set[ObjectId]
td_keywords: TDKeywords
attributes: Dict[str, Union[int, float, str]] # Might be overloaded key types
object_map: Dict[str, ObjectId] = {}
