ncsw_data.storage.cacs.sqlite_db.utility.select

The ncsw_data.storage.cacs.sqlite_db.utility package select_ module.

Classes

CaCSSQLiteDatabaseSelectUtility

The computer-assisted chemical synthesis (CaCS) SQLite database select utility class.

Module Contents

class ncsw_data.storage.cacs.sqlite_db.utility.select_.CaCSSQLiteDatabaseSelectUtility

The computer-assisted chemical synthesis (CaCS) SQLite database select utility class.

static _add_archive_source_where_clause_to_select_statement(select_statement: sqlalchemy.sql.selectable.Select[Any], as_names_versions_and_file_names: Iterable[Tuple[str, str, str]]) → sqlalchemy.sql.selectable.Select[Any]

Add the archive source where clause to a select statement of the database.

Parameters:

• select_statement – The select statement of the database.

• as_names_versions_and_file_names – The names, versions, and file names of the archive sources.

Returns:

The select statement of the database with the archive source where clause.

static construct_archive_compound_select_statement() → sqlalchemy.sql.selectable.Select[ncsw_data.storage.cacs.sqlite_db.utility.typing.CaCSSQLiteDatabaseArchiveCompoundTuple]

Construct the archive chemical compound select statement of the database.

Returns:

The archive chemical compound select statement of the database.

static construct_archive_compound_from_source_select_statement(as_names_versions_and_file_names: Iterable[Tuple[str, str, str]] | None) → sqlalchemy.sql.selectable.Select[ncsw_data.storage.cacs.sqlite_db.utility.typing.CaCSSQLiteDatabaseArchiveCompoundFromSourceTuple]

Construct the archive chemical compound from source select statement of the database.

Parameters:

as_names_versions_and_file_names – The names, versions, and file names of the archive sources from which the archive chemical compounds should be retrieved.

Returns:

The archive chemical compound from source select statement of the database.

static construct_archive_reaction_select_statement() → sqlalchemy.sql.selectable.Select[ncsw_data.storage.cacs.sqlite_db.utility.typing.CaCSSQLiteDatabaseArchiveReactionTuple]

Construct the archive chemical reaction select statement of the database.

Returns:

The archive chemical reaction select statement of the database.

static construct_archive_reaction_from_source_select_statement(as_names_versions_and_file_names: Iterable[Tuple[str, str, str]] | None) → sqlalchemy.sql.selectable.Select[ncsw_data.storage.cacs.sqlite_db.utility.typing.CaCSSQLiteDatabaseArchiveReactionFromSourceTuple]

Construct the archive chemical reaction from source select statement of the database.

Parameters:

as_names_versions_and_file_names – The names, versions, and file names of the archive sources from which the archive chemical reactions should be retrieved.

Returns:

The archive chemical reaction from source select statement of the database.

static construct_archive_compound_pattern_select_statement() → sqlalchemy.sql.selectable.Select[ncsw_data.storage.cacs.sqlite_db.utility.typing.CaCSSQLiteDatabaseArchiveCompoundPatternTuple]

Construct the archive chemical compound pattern select statement of the database.

Returns:

The archive chemical compound pattern select statement of the database.

static construct_archive_compound_pattern_from_source_select_statement(as_names_versions_and_file_names: Iterable[Tuple[str, str, str]] | None) → sqlalchemy.sql.selectable.Select[ncsw_data.storage.cacs.sqlite_db.utility.typing.CaCSSQLiteDatabaseArchiveCompoundPatternFromSourceTuple]

Construct the archive chemical compound pattern from source select statement of the database.

Parameters:

as_names_versions_and_file_names – The names, versions, and file names of the archive sources from which the archive chemical compound patterns should be retrieved.

Returns:

The archive chemical compound pattern from source select statement of the database.

static construct_archive_reaction_pattern_select_statement() → sqlalchemy.sql.selectable.Select[ncsw_data.storage.cacs.sqlite_db.utility.typing.CaCSSQLiteDatabaseArchiveReactionPatternTuple]

Construct the archive chemical reaction pattern select statement of the database.

Returns:

The archive chemical reaction pattern select statement of the database.

static construct_archive_reaction_pattern_from_source_select_statement(as_names_versions_and_file_names: Iterable[Tuple[str, str, str]] | None) → sqlalchemy.sql.selectable.Select[ncsw_data.storage.cacs.sqlite_db.utility.typing.CaCSSQLiteDatabaseArchiveReactionPatternFromSourceTuple]

Construct the archive chemical reaction pattern from source select statement of the database.

Parameters:

as_names_versions_and_file_names – The names, versions, and file names of the archive sources from which the archive chemical reaction patterns should be retrieved.

Returns:

The archive chemical reaction pattern from source select statement of the database.

static construct_workbench_compound_select_statement(wcs_are_building_blocks: bool | None) → sqlalchemy.sql.selectable.Select[ncsw_data.storage.cacs.sqlite_db.utility.typing.CaCSSQLiteDatabaseWorkbenchCompoundTuple]

Construct the workbench chemical compound select statement of the database.

Parameters:

wcs_are_building_blocks – The indicator of whether the workbench chemical compounds are building blocks.

Returns:

The workbench chemical compound select statement of the database.

static construct_workbench_compound_from_source_select_statement(wcs_are_building_blocks: bool | None, as_names_versions_and_file_names: Iterable[Tuple[str, str, str]] | None) → sqlalchemy.sql.selectable.Select[ncsw_data.storage.cacs.sqlite_db.utility.typing.CaCSSQLiteDatabaseWorkbenchCompoundFromSourceTuple]

Construct the workbench chemical compound from source select statement of the database.

Parameters:

• wcs_are_building_blocks – The indicator of whether the workbench chemical compounds are building blocks.

• as_names_versions_and_file_names – The names, versions, and file names of the archive sources from which the workbench chemical compounds should be retrieved.

Returns:

The workbench chemical compound from source select statement of the database.

static construct_workbench_reaction_select_statement(wrrc_smiles_strings: Iterable[str] | None, wrsc_smiles_strings: Iterable[str] | None, wrpc_smiles_strings: Iterable[str] | None) → sqlalchemy.sql.selectable.Select[ncsw_data.storage.cacs.sqlite_db.utility.typing.CaCSSQLiteDatabaseWorkbenchReactionTuple]

Construct the workbench chemical reaction select statement of the database.

Parameters:

• wrrc_smiles_strings – The SMILES strings of the workbench chemical reaction reactant compounds.

• wrsc_smiles_strings – The SMILES strings of the workbench chemical reaction spectator compounds.

• wrpc_smiles_strings – The SMILES strings of the workbench chemical reaction product compounds.

Returns:

The workbench chemical reaction select statement of the database.

static construct_workbench_reaction_from_source_select_statement(wrrc_smiles_strings: Iterable[str] | None, wrsc_smiles_strings: Iterable[str] | None, wrpc_smiles_strings: Iterable[str] | None, as_names_versions_and_file_names: Iterable[Tuple[str, str, str]] | None) → sqlalchemy.sql.selectable.Select[ncsw_data.storage.cacs.sqlite_db.utility.typing.CaCSSQLiteDatabaseWorkbenchReactionFromSourceTuple]

Construct the workbench chemical reaction from source select statement of the database.

Parameters:

• wrrc_smiles_strings – The SMILES strings of the workbench chemical reaction reactant compounds.

• wrsc_smiles_strings – The SMILES strings of the workbench chemical reaction spectator compounds.

• wrpc_smiles_strings – The SMILES strings of the workbench chemical reaction product compounds.

• as_names_versions_and_file_names – The names, versions, and file names of the archive sources from which the workbench chemical reactions should be retrieved.

Returns:

The workbench chemical reaction from source select statement of the database.

static construct_workbench_compound_pattern_select_statement() → sqlalchemy.sql.selectable.Select[ncsw_data.storage.cacs.sqlite_db.utility.typing.CaCSSQLiteDatabaseWorkbenchCompoundPatternTuple]

Construct the workbench chemical compound pattern select statement of the database.

Returns:

The workbench chemical compound pattern select statement of the database.

static construct_workbench_compound_pattern_from_source_select_statement(as_names_versions_and_file_names: Iterable[Tuple[str, str, str]] | None) → sqlalchemy.sql.selectable.Select[ncsw_data.storage.cacs.sqlite_db.utility.typing.CaCSSQLiteDatabaseWorkbenchCompoundPatternFromSourceTuple]

Construct the workbench chemical compound pattern from source select statement of the database.

Parameters:

as_names_versions_and_file_names – The names, versions, and file names of the archive sources from which the workbench chemical compound patterns should be retrieved.

Returns:

The workbench chemical compound pattern from source select statement of the database.

static construct_workbench_reaction_pattern_select_statement(wrrcp_smarts_strings: Iterable[str] | None, wrscp_smarts_strings: Iterable[str] | None, wrpcp_smarts_strings: Iterable[str] | None) → sqlalchemy.sql.selectable.Select[ncsw_data.storage.cacs.sqlite_db.utility.typing.CaCSSQLiteDatabaseWorkbenchReactionPatternTuple]

Construct the workbench chemical reaction pattern select statement of the database.

Parameters:

• wrrcp_smarts_strings – The SMARTS strings of the workbench chemical reaction reactant compound patterns.

• wrscp_smarts_strings – The SMARTS strings of the workbench chemical reaction spectator compound patterns.

• wrpcp_smarts_strings – The SMARTS strings of the workbench chemical reaction product compound patterns.

Returns:

The workbench chemical reaction pattern select statement of the database.

static construct_workbench_reaction_pattern_from_source_select_statement(wrrcp_smarts_strings: Iterable[str] | None, wrscp_smarts_strings: Iterable[str] | None, wrpcp_smarts_strings: Iterable[str] | None, as_names_versions_and_file_names: Iterable[Tuple[str, str, str]] | None) → sqlalchemy.sql.selectable.Select[ncsw_data.storage.cacs.sqlite_db.utility.typing.CaCSSQLiteDatabaseWorkbenchReactionPatternFromSourceTuple]

Construct the workbench chemical reaction pattern from source select statement of the database.

Parameters:

• wrrcp_smarts_strings – The SMARTS strings of the workbench chemical reaction reactant compound patterns.

• wrscp_smarts_strings – The SMARTS strings of the workbench chemical reaction spectator compound patterns.

• wrpcp_smarts_strings – The SMARTS strings of the workbench chemical reaction product compound patterns.

• as_names_versions_and_file_names – The names, versions, and file names of the archive sources from which the workbench chemical reaction patterns should be retrieved.

Returns:

The workbench chemical reaction pattern from source select statement of the database.

static construct_reversed_synthesis_route_select_statement(wc_smiles: str, reversed_sr_maximum_depth: int) → sqlalchemy.sql.selectable.Select[Tuple[int, int, str, bool, bool, int | None, int | None, str | None]]

Construct the reversed chemical synthesis route select statement of the database.

Parameters:

• wc_smiles – The SMILES string of the workbench chemical compound.

• reversed_sr_maximum_depth – The maximum depth of the reversed chemical synthesis routes.

Returns:

The reversed chemical synthesis route select statement of the database.