rxn.reaction_preprocessing.annotations.rejected_molecules_filter.RejectedMoleculesFilter

class rxn.reaction_preprocessing.annotations.rejected_molecules_filter.RejectedMoleculesFilter(rejected_molecules)[source]

Bases: object

Class to filter rejected molecules (potentially based on annotations).

__init__(rejected_molecules)[source]

Parameters: rejected_molecules (Iterable[str]) – Molecules to reject. Use dots for fragment bonds!

Methods

`__init__`(rejected_molecules)	type rejected_molecules `Iterable`[`str`]
`from_molecule_annotations`(molecule_annotations)	Instantiate from existing molecule annotations.
`is_valid_molecule_smiles`(smiles)	Whether a molecule SMILES is considered to be valid.
`is_valid_reaction_equation`(reaction_equation)	Whether a reaction equation is considered to be valid.
`is_valid_reaction_smiles`(smiles[, fragment_bond])	Whether a reaction SMILES is considered to be valid.

classmethod from_molecule_annotations(molecule_annotations)[source]

Instantiate from existing molecule annotations.

Parameters: molecule_annotations (Iterable[MoleculeAnnotation]) – existing molecule annotations.
Return type: RejectedMoleculesFilter

is_valid_molecule_smiles(smiles)[source]

Whether a molecule SMILES is considered to be valid.

Parameters: smiles (str) – molecule SMILES. Fragment bonds must be given with a dot!
Return type: bool

is_valid_reaction_equation(reaction_equation)[source]

Whether a reaction equation is considered to be valid.

Parameters: reaction_equation (ReactionEquation) – reaction equation instance.
Return type: bool

is_valid_reaction_smiles(smiles, fragment_bond=None)[source]

Whether a reaction SMILES is considered to be valid.

Parameters

smiles (str) – reaction SMILES.
fragment_bond (Optional[str], default: None) – fragment bond used in the reaction SMILES.

Return type

bool