rxn.chemutils.conversion.sanitize_mol

rxn.chemutils.conversion.sanitize_mol(mol, *, include_sanitizations=None, exclude_sanitizations=None)[source]

Sanitize an RDKit Mol with the specification of sanitizations to include or to exclude.

Note: the RDKit sanitization function does not remove unnecessary hydrogens. See the function remove_hydrogens to do that.

Raises

SanitizationError for unsuccessful sanitizations –

Parameters

mol (Mol) – molecule to sanitize
include_sanitizations (Optional[List[Union[SanitizeFlags, int]]], default: None) – sanitizations to do. Exclusive with exclude_sanitizations.
exclude_sanitizations (Optional[List[Union[SanitizeFlags, int]]], default: None) – sanitizations to exclude, all the other ones will be applied. Exclusive with include_sanitizations.

Return type

None