rxn.chemutils.rdf.reaction_smiles_extractor.ReactionSmilesExtractor

class rxn.chemutils.rdf.reaction_smiles_extractor.ReactionSmilesExtractor(fragment_bond=None, sanitize=True)[source]

Bases: object

Extract reaction SMILES from RdfReaction instances.

Parameters

  • fragment_bond (Optional[str], default: None) –

  • sanitize (bool, default: True) –

__init__(fragment_bond=None, sanitize=True)[source]
Parameters

  • fragment_bond (Optional[str], default: None) –

  • sanitize (bool, default: True) –

Methods

__init__([fragment_bond, sanitize])

param fragment_bond

to_reaction_equation(reaction)

Extract the reaction equation.

to_reaction_smiles(reaction)

Extract the reaction SMILES.

to_string(reaction_equation)

Convert a ReactionEquation to a reaction SMILES.
to_reaction_equation(reaction)[source]

Extract the reaction equation.

Parameters

reaction (RdfReaction) – RdfReaction to extract the reaction equation from.

Return type

ReactionEquation

to_reaction_smiles(reaction)[source]

Extract the reaction SMILES.

Parameters

reaction (RdfReaction) – RdfReaction to extract the reaction equation from.

Return type

str

to_string(reaction_equation)[source]

Convert a ReactionEquation to a reaction SMILES.

Useful function as it automatically uses the correct fragment bond.

Parameters

reaction_equation (ReactionEquation) –

Return type

str