`ChemicalDomain`

model openff.nagl.domains.ChemicalDomain[source]

A domain of chemical space to which a molecule can belong

Used for determining if a molecule is represented in the training data for a given model.

Fields:

allowed_elements (Tuple[int, ...])
forbidden_patterns (Tuple[str, ...])

field allowed_elements: Tuple[int, ...] [Optional]: The atomic numbers of the elements allowed in the domain

field forbidden_patterns: Tuple[str, ...] [Optional]: The SMARTS patterns which are forbidden in the domain

check_allowed_elements(molecule: Molecule, return_error_message: bool = False) → bool | Tuple[bool, str][source]

check_forbidden_patterns(molecule: Molecule, return_error_message: bool = False) → bool | Tuple[bool, str][source]

check_molecule(molecule: Molecule, return_error_message: bool = False) → bool | Tuple[bool, str][source]