diff --git a/molpipeline/mol2any/mol2rdkit_phys_chem.py b/molpipeline/mol2any/mol2rdkit_phys_chem.py index 0ca9a753..2682fdfa 100644 --- a/molpipeline/mol2any/mol2rdkit_phys_chem.py +++ b/molpipeline/mol2any/mol2rdkit_phys_chem.py @@ -71,7 +71,7 @@ def __init__( uuid: Optional[str], optional (default=None) UUID of the PipelineElement. If None, a new UUID is generated. """ - self.descriptor_list = descriptor_list + self.descriptor_list = descriptor_list # type: ignore self._return_with_errors = return_with_errors self._log_exceptions = log_exceptions super().__init__( @@ -105,6 +105,18 @@ def descriptor_list(self) -> list[str]: @descriptor_list.setter def descriptor_list(self, descriptor_list: list[str] | None) -> None: + """Set the descriptor list. + + Parameters + ---------- + descriptor_list: list[str] | None + List of descriptor names to calculate. If None, DEFAULT_DESCRIPTORS are used. + + Raises + ------ + ValueError + If an unknown descriptor name is used. + """ if descriptor_list is None or descriptor_list is DEFAULT_DESCRIPTORS: # if None or DEFAULT_DESCRIPTORS are used, set the default descriptors self._descriptor_list = DEFAULT_DESCRIPTORS