rxn.reaction_preprocessing.importer.RxnImporter

class rxn.reaction_preprocessing.importer.RxnImporter(data_format, input_csv_column_name, reaction_column_name, fragment_bond, remove_atom_maps, column_for_light, column_for_heat, keep_original_rxn_column)

Bases: object

Parameters

• data_format (InitialDataFormat) –

• input_csv_column_name (str) –

• reaction_column_name (str) –

• fragment_bond (str) –

• remove_atom_maps (bool) –

• column_for_light (Optional[str]) –

• column_for_heat (Optional[str]) –

• keep_original_rxn_column (bool) –

__init__(data_format, input_csv_column_name, reaction_column_name, fragment_bond, remove_atom_maps, column_for_light, column_for_heat, keep_original_rxn_column)

Parameters

• data_format (InitialDataFormat) –

• input_csv_column_name (str) –

• reaction_column_name (str) –

• fragment_bond (str) –

• remove_atom_maps (bool) –

• column_for_light (Optional[str]) –

• column_for_heat (Optional[str]) –

• keep_original_rxn_column (bool) –

Methods

__init__(data_format, input_csv_column_name, ...)	param data_format
import_from_file(input_file, output_csv)	Function to import the reactions from one file and write them to another file.
import_from_iterator(csv_iterator)	Same as import_rxns, except that it acts on CsvIterator instances instead of files.

import_from_file(input_file, output_csv)

Function to import the reactions from one file and write them to another file.

Goes through all the steps involved in the import: parsing of the reaction SMILES, removal of the atom mapping, addition of special tokens.

Parameters

• input_file (Union[str, PathLike]) –

• output_csv (Union[str, PathLike]) –

Return type

None

import_from_iterator(csv_iterator)

Same as import_rxns, except that it acts on CsvIterator instances instead of files.

Parameters

csv_iterator (CsvIterator) – input CSV iterator for the reactions to import.

Return type

CsvIterator

Returns

CsvIterator with reactions after the import step.