Reactions

enumerate_library(rxn_mol, reagent_lol)

Enumerate a library of products from a given reaction and list of reagents.

Parameters:

• rxn_mol (ChemicalReaction) – A chemical reaction represented as an RDKit ChemicalReaction object.

• reagent_lol (List[List[Tuple[Mol, str]]]) – A list of lists, where each inner list represents a set of reagents. Each reagent is a tuple containing an RDKit Mol object and a string identifier.

Return type:

List[List[str]]

Returns:

A list of lists, where each inner list represents a product. Each product is represented as a list containing a SMILES string of the product and a string identifier formed by joining the identifiers of the reagents used to form the product.