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mol2rdkit_phys_chem: descriptor_list ignore None type in setter
- Ignore None type in setter for descriptor_list to enable optional input validation and an optional None. - See python/mypy#3004 as reference.
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molpipeline/mol2any/mol2rdkit_phys_chem.py

Lines changed: 13 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -71,7 +71,7 @@ def __init__(
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uuid: Optional[str], optional (default=None)
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UUID of the PipelineElement. If None, a new UUID is generated.
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"""
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self.descriptor_list = descriptor_list
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self.descriptor_list = descriptor_list # type: ignore
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self._return_with_errors = return_with_errors
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self._log_exceptions = log_exceptions
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super().__init__(
@@ -105,6 +105,18 @@ def descriptor_list(self) -> list[str]:
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@descriptor_list.setter
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def descriptor_list(self, descriptor_list: list[str] | None) -> None:
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"""Set the descriptor list.
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Parameters
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----------
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descriptor_list: list[str] | None
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List of descriptor names to calculate. If None, DEFAULT_DESCRIPTORS are used.
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Raises
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------
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ValueError
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If an unknown descriptor name is used.
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"""
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if descriptor_list is None or descriptor_list is DEFAULT_DESCRIPTORS:
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# if None or DEFAULT_DESCRIPTORS are used, set the default descriptors
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self._descriptor_list = DEFAULT_DESCRIPTORS

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