rxnutils.data.ord package

Submodules

rxnutils.data.ord.import_ord_dataset module

Module containing script to import ORD dataset to a CSV file

rxnutils.data.ord.import_ord_dataset.main(input_args=None)

Function for command-line tool

Parameters:

input_args (Sequence[str] | None)

Return type:

None

rxnutils.data.ord.preparation_pipeline module

Module containing pipeline for extracting, transforming and cleaning Open reaction database data This needs to be run in an environment with rxnutils installed

class rxnutils.data.ord.preparation_pipeline.OrdDataPreparationFlow(use_cli=True)

Bases: DataPreparationBaseFlow

Pipeline for extracting ORD data and do some clean-up

ord_data = metaflow.Parameter(name=ord-data, kwargs={})

data_prefix = 'ord'

start()

Import ORD data

setup_cleaning()

Setup cleaning

do_cleaning()

Perform cleaning of data

join_cleaning(_)

Combined cleaned batches of data

end()

Final step, just print information

Module contents