rxn.reaction_preprocessing.config.CommonConfig

class rxn.reaction_preprocessing.config.CommonConfig(sequence=<factory>, fragment_bond=FragmentBond.DOT, reaction_column_name='rxn', keep_intermediate_columns=False)[source]

Bases: object

Configuration used by multiple steps.

Fields:

sequence: Ordered sequence of data transformation steps to perform. fragment_bond: Token used to denote a fragment bond in the SMILES of the reactions to process. reaction_column_name: Name of the reaction column for the data file. keep_intermediate_columns: Whether the columns generated during preprocessing should be kept.

Parameters

  • sequence (List[Step], default: <factory>) –

  • fragment_bond (FragmentBond, default: <FragmentBond.DOT: '.'>) –

  • reaction_column_name (str, default: 'rxn') –

  • keep_intermediate_columns (bool, default: False) –

__init__(sequence=<factory>, fragment_bond=FragmentBond.DOT, reaction_column_name='rxn', keep_intermediate_columns=False)
Parameters

  • sequence (List[Step], default: <factory>) –

  • fragment_bond (FragmentBond, default: <FragmentBond.DOT: '.'>) –

  • reaction_column_name (str, default: 'rxn') –

  • keep_intermediate_columns (bool, default: False) –

Return type

None

Methods

__init__([sequence, fragment_bond, ...])

param sequence

Attributes

fragment_bond

keep_intermediate_columns

reaction_column_name

sequence