rxn.reaction_preprocessing.utils

Functions

add_custom_logger_to_file(log_file)	Set up logging to a file.
data_directory()	Returns the path to the data directory at the root of the repository
get_atoms_for_mols(mols)	Get the set of atoms for a list of RDKit Mols.
get_formal_charge_for_mols(mols)	Get the formal charge for a group of RDKit Mols.
overwrite_logging_format()	Reset the log format to our default, instead of using the hydra default.
reset_random_seed()	rtype None
root_directory()	Returns the path to the root directory of the repository
standardization_files_directory()	Returns the path to the data directory at the root of the repository

Classes

DataSplit(value)	An enumeration.
MolEquation(reactants, agents, products)	Same as a ReactionEquation, except that RDKit Mol objects are stored instead of the SMILES.
RandomType(value)	An enumeration.
ReactionSection(value)	An enumeration.