rxnutils.routes.utils package

Submodules

rxnutils.routes.utils.validation module

Module containing routes to validate AiZynthFinder-like input dictionaries

class rxnutils.routes.utils.validation.ReactionNode(**data)

Bases: BaseModel

Node representing a reaction

Parameters:

data (Any)

type: Annotated[str, StringConstraints(pattern='^reaction$')]

children: List[MoleculeNode]

model_config: ClassVar[ConfigDict] = {}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].

class rxnutils.routes.utils.validation.MoleculeNode(*, smiles, type, children=None)

Bases: BaseModel

Node representing a molecule

Parameters:

• smiles (str)

• type (Annotated[str, StringConstraints(strip_whitespace=None, to_upper=None, to_lower=None, strict=None, min_length=None, max_length=None, pattern=^mol$)])

• children (Annotated[List[ReactionNode], Len(min_length=1, max_length=1)] | None)

smiles: str

type: Annotated[str, StringConstraints(pattern='^mol$')]

children: conlist(ReactionNode, min_length=1, max_length=1) | None

model_config: ClassVar[ConfigDict] = {}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].

rxnutils.routes.utils.validation.validate_dict(dict_)

Check that the route dictionary is a valid structure

Parameters:

• dict – the route as dictionary

• dict_ (Dict[str, Any])

Return type:

None

Module contents