ncsw_data.source.reaction.crd.utility

The ncsw_data.source.reaction.crd.utility package initialization module.

Submodules

Classes

ChemicalReactionDatabaseDownloadUtility

The Chemical Reaction Database (CRD) download utility class.

ChemicalReactionDatabaseExtractionUtility

ChemicalReactionDatabaseFormattingUtility

Package Contents

class ncsw_data.source.reaction.crd.utility.ChemicalReactionDatabaseDownloadUtility

The Chemical Reaction Database (CRD) download utility class.

static download_v_reaction_smiles(version: str, output_directory_path: str | os.PathLike[str]) → None

Download the data from a v_reaction_smiles_* version of the database.

Parameters:

  • version – The version of the database.

  • output_directory_path – The path to the output directory where the data should be downloaded.

class ncsw_data.source.reaction.crd.utility.ChemicalReactionDatabaseExtractionUtility

The Chemical Reaction Database (CRD) extraction utility class.

static extract_v_reaction_smiles(version: str, input_directory_path: str | os.PathLike[str], output_directory_path: str | os.PathLike[str]) → None

Extract the data from a v_reaction_smiles_* version of the database.

Parameters:

  • version – The version of the database.

  • input_directory_path – The path to the input directory where the data is downloaded.

  • output_directory_path – The path to the output directory where the data should be extracted.

class ncsw_data.source.reaction.crd.utility.ChemicalReactionDatabaseFormattingUtility

The Chemical Reaction Database (CRD) formatting utility class.

static format_v_reaction_smiles(version: str, input_directory_path: str | os.PathLike[str], output_directory_path: str | os.PathLike[str]) → None

Format the data from a v_reaction_smiles_* version of the database.

Parameters:

  • version – The version of the database.

  • input_directory_path – The path to the input directory where the data is extracted.

  • output_directory_path – The path to the output directory where the data should be formatted.