rxn.reaction_preprocessing.preprocessor.Preprocessor

class rxn.reaction_preprocessing.preprocessor.Preprocessor(mixed_reaction_filter, reaction_column_name, fragment_bond='.')[source]

Bases: object

Parameters

  • mixed_reaction_filter (MixedReactionFilter) –

  • reaction_column_name (str) –

  • fragment_bond (str, default: '.') –

__init__(mixed_reaction_filter, reaction_column_name, fragment_bond='.')[source]
Parameters

  • mixed_reaction_filter (MixedReactionFilter) – mixed reaction filter.

  • reaction_column_name (str) – The name of the DataFrame column containing the reaction SMARTS.

  • fragment_bond (str, default: '.') – The token that represents fragment bonds in the reaction SMILES.

Methods

__init__(mixed_reaction_filter, ...[, ...])

type mixed_reaction_filter

MixedReactionFilter

print_stats()

Prints statistics of the filtration to the logger.

process_file(input_file_path, output_file_path)

Process the reactions in a CSV file.

process_iterator(csv_iterator)

Process the reactions in a CSV iterator.
print_stats()[source]

Prints statistics of the filtration to the logger.

Return type

None

process_file(input_file_path, output_file_path)[source]

Process the reactions in a CSV file.

Parameters

  • input_file_path (Union[str, PathLike]) – CSV with the reactions to standardize.

  • output_file_path (Union[str, PathLike]) – CSV where to save the standardized reactions.

Return type

None

process_iterator(csv_iterator)[source]

Process the reactions in a CSV iterator.

Same as process_file, except that it acts directly on the iterator.

Parameters

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

Return type

CsvIterator

Returns

CsvIterator with reactions after the processor step.