from rdfreader import RDFParser

rdf_file_name = "reactions.rdf"

with open(rdf_file_name, "r") as rdf_file:

    # create a RDFParser object, this is a generator that yields Reaction objects
    rdfreader = RDFParser(
        rdf_file,
        except_on_invalid_molecule=False,  # will return None instead of raising an exception if a molecule is invalid
        except_on_invalid_reaction=False,  # will return None instead of raising an exception if a reaction is invalid 
    )

    for rxn in rdfreader:
        if rxn is None:
            continue # the parser failed to read the reaction, go to the next one
  
        # rxn is a Reaction object, it is several attributes, including:
        print(rxn.smiles) # reaction SMILES string
        print(rxn.properties) # a dictionary of properties extracted from the RXN record
        
        reactants = rxn.reactants # a list of Molecule objects
        products = rxn.products
        solvents = rxn.solvents 
        catalysts = rxn.catalysts 
 
        # Molecule objects have several attributes, including:
        print(reactants[0].smiles)
        print(reactants[0].properties) # a dictionary of properties extracted from the MOL record (often empty)
        reactants[0].rd_mol # an RDKit molecule object