Reactions

enumerate_library(rxn_mol, reagent_lol)[source]

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[Mol]]) – A list of lists, where each inner list represents a set of reagents. Each reagent is an

RDKit Mol object. The molecule object must have a “_Name” property that contains a string identifier. :rtype: List[List[str]] :return: 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.

enumerate_library_sample(rxn, reagent_lol, num_to_generate)[source]

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

Parameters:

rxn (ChemicalReaction) – A chemical reaction represented as an RDKit ChemicalReaction object.
reagent_lol (List[List[Mol]]) – A list of lists, where each inner list represents a set of reagents. Each reagent is an

RDKit Mol object. The molecule object must have a “_Name” property that contains a string identifier. :type num_to_generate: int :param num_to_generate: The number of products to generate. :rtype: DataFrame :return: A pandas DataFrame with the generated products. Each row contains a SMILES string of the product and a string identifier.