ncsw_data.source.compound.zinc

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

Submodules

• ncsw_data.source.compound.zinc.utility
• ncsw_data.source.compound.zinc.zinc

Classes

ZINCCompoundDatabase

The ZINC chemical compound database class.

Package Contents

class ncsw_data.source.compound.zinc.ZINCCompoundDatabase(logger: logging.Logger | None = None)

Bases: ncsw_data.source.base.base.DataSourceBase

The ZINC chemical compound database class.

The __init__ method of the class.

Parameters:

logger – The logger. The value None indicates that the logger should not be utilized.

get_supported_versions() → Dict[str, str]

Get the supported versions of the database.

Returns:

The supported versions of the database.

download(version: str, output_directory_path: str | os.PathLike[str], **kwargs) → None

Download the data from the database.

Parameters:

• version – The version of the database.

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

extract(version: str, input_directory_path: str | os.PathLike[str], output_directory_path: str | os.PathLike[str], **kwargs) → None

Extract the data from 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.

format(version: str, input_directory_path: str | os.PathLike[str], output_directory_path: str | os.PathLike[str], **kwargs) → None

Format the data from 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.