rxn.reaction_preprocessing

Modules

rxn.reaction_preprocessing.annotations

rxn.reaction_preprocessing.augmenter

A utility class to augment the dataset files

rxn.reaction_preprocessing.cleaner

rxn.reaction_preprocessing.config

rxn.reaction_preprocessing.importer

rxn.reaction_preprocessing.main

rxn.reaction_preprocessing.mixed_reaction_filter

A class encapsulating filtering functionality for chemical reactions

rxn.reaction_preprocessing.molecule_standardizer

rxn.reaction_preprocessing.pistachio_record_standardizer

rxn.reaction_preprocessing.preprocessor

The preprocessor class abstracts the workflow for preprocessing reaction data sets.

rxn.reaction_preprocessing.reaction_standardizer

rxn.reaction_preprocessing.scripts

rxn.reaction_preprocessing.smiles_tokenizer

rxn.reaction_preprocessing.special_tokens

Module for functionality related to special tokens (such as light and heat) to include in reaction SMILES.

rxn.reaction_preprocessing.stable_data_splitter

A utility class to split data sets in a stable manner.

rxn.reaction_preprocessing.standardizer

A utility class to apply standardization to the data

rxn.reaction_preprocessing.utils