7.6. Reactions
Reaction.py: Methods to execute reactions.
- minedatabase.reactions.transform_all_compounds_with_full(compound_smiles: list, coreactants: dict, coreactant_dict: dict, operators: dict, generation: int, explicit_h: bool, kekulize: bool, processes: int) Tuple[dict, dict]
Transform compounds given a list of rules.
Carry out the transformation of a list of compounds given operators. Generates new products and returns them to be processed by pickaxe.
- Parameters
- compound_smileslist
List of SMILES to react.
- coreactantsdict
Dictionary of correactants RDKit Mols defined in rules.
- coreactant_dictdict
Dictionary of correactant compoudnds defined in rules.
- operatorsdict
Dictionary of reaction rules.
- generationint
Value of generation to expand.
- explicit_hbool
Whether or not to have explicit Hs in reactions.
- kekulizebool
Whether or not to kekulize compounds.
- processesint
Number of processors being used.
- Returns
- Tuple[dict, dict]
Returns a tuple of New Compounds and New Reactants.