polymerist.rdutils.sanitization
===============================

.. py:module:: polymerist.rdutils.sanitization

.. autoapi-nested-parse::

   For automating RDKit molecule sanitization and chemical property cleanup



Attributes
----------

.. autoapisummary::

   polymerist.rdutils.sanitization.P


Functions
---------

.. autoapisummary::

   polymerist.rdutils.sanitization.sanitize_mol
   polymerist.rdutils.sanitization.sanitizable_mol_outputs
   polymerist.rdutils.sanitization.explicit_mol_from_SMILES


Module Contents
---------------

.. py:data:: P

.. py:function:: sanitize_mol(mol: rdkit.Chem.Mol, sanitize_ops: Union[None, int, rdkit.Chem.rdmolops.SanitizeFlags] = SANITIZE_NONE, aromaticity_model: Optional[rdkit.Chem.rdmolops.AromaticityModel] = None) -> None

   Apply chemical sanitization operations, including bond aromaticity
   By default, performs NO sanitization; all sanitization operations must be explicitly specified!


.. py:function:: sanitizable_mol_outputs(mol_func: Callable[P, Union[rdkit.Chem.Mol, Iterable[rdkit.Chem.Mol]]]) -> Callable[Concatenate[Union[None, int, rdkit.Chem.rdmolops.SanitizeFlags], Optional[rdkit.Chem.rdmolops.AromaticityModel], P], Union[rdkit.Chem.Mol, tuple[rdkit.Chem.Mol, Ellipsis]]]

   Decorator which injects molecule sanitization capability into a function which returns RDKit Mols
   By default, performs NO sanitization; all sanitization operations must be explicitly specified!

   Acts on functions which are assumed to return a single mol object, or an iterable containing Mols
   Decorated function will return a single mol in the former case, or a tuple of mols in the latter


.. py:function:: explicit_mol_from_SMILES(smiles: polymerist.smileslib.cleanup.Smiles, assign_map_nums: bool = False, sanitize_ops: Union[None, int, rdkit.Chem.rdmolops.SanitizeFlags] = SANITIZE_ALL, aromaticity_model: Optional[rdkit.Chem.rdmolops.AromaticityModel] = AROMATICITY_MDL) -> rdkit.Chem.Mol

   Convenience method for creating a chemically-explicit AND chemically-validated RDKit Mol from a SMILES string