ncsw_data.source.compound.zinc.utility

The ncsw_data.source.compound.zinc.utility package initialization module.

Submodules

Classes

ZINCCompoundDatabaseDownloadUtility

The ZINC chemical compound database download utility class.

ZINCCompoundDatabaseExtractionUtility

ZINCCompoundDatabaseFormattingUtility

Package Contents

class ncsw_data.source.compound.zinc.utility.ZINCCompoundDatabaseDownloadUtility

The ZINC chemical compound database download utility class.

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

Download the data from a v_building_block_* 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.

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

Download the data from a v_catalog_* 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.compound.zinc.utility.ZINCCompoundDatabaseExtractionUtility

The ZINC chemical compound database extraction utility class.

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

Extract the data from a v_building_block_* 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.compound.zinc.utility.ZINCCompoundDatabaseFormattingUtility

The ZINC chemical compound database formatting utility class.

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

Format the data from a v_building_block_* 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.

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

Format the data from a v_catalog_* 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.