ncsw_data.storage.cacs.sqlite_db.model.workbench

The ncsw_data.storage.cacs.sqlite_db.model.workbench package initialization module.

Submodules

• ncsw_data.storage.cacs.sqlite_db.model.workbench.compound
• ncsw_data.storage.cacs.sqlite_db.model.workbench.compound_archive
• ncsw_data.storage.cacs.sqlite_db.model.workbench.compound_pattern
• ncsw_data.storage.cacs.sqlite_db.model.workbench.compound_pattern_archive
• ncsw_data.storage.cacs.sqlite_db.model.workbench.reaction
• ncsw_data.storage.cacs.sqlite_db.model.workbench.reaction_archive
• ncsw_data.storage.cacs.sqlite_db.model.workbench.reaction_pattern
• ncsw_data.storage.cacs.sqlite_db.model.workbench.reaction_pattern_archive
• ncsw_data.storage.cacs.sqlite_db.model.workbench.reaction_product_compound
• ncsw_data.storage.cacs.sqlite_db.model.workbench.reaction_product_compound_pattern
• ncsw_data.storage.cacs.sqlite_db.model.workbench.reaction_reactant_compound
• ncsw_data.storage.cacs.sqlite_db.model.workbench.reaction_reactant_compound_pattern
• ncsw_data.storage.cacs.sqlite_db.model.workbench.reaction_spectator_compound
• ncsw_data.storage.cacs.sqlite_db.model.workbench.reaction_spectator_compound_pattern
• ncsw_data.storage.cacs.sqlite_db.model.workbench.reaction_transformation_pattern

Classes

CaCSSQLiteDatabaseModelWorkbenchCompound	The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical compound class.
CaCSSQLiteDatabaseModelWorkbenchCompoundArchive	The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical compound archive class.
CaCSSQLiteDatabaseModelWorkbenchCompoundPattern	The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical compound pattern class.
CaCSSQLiteDatabaseModelWorkbenchCompoundPatternArchive	The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical compound pattern archive
CaCSSQLiteDatabaseModelWorkbenchReaction	The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical reaction class.
CaCSSQLiteDatabaseModelWorkbenchReactionArchive	The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical reaction archive class.
CaCSSQLiteDatabaseModelWorkbenchReactionPattern	The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical reaction pattern class.
CaCSSQLiteDatabaseModelWorkbenchReactionPatternArchive	The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical reaction pattern archive
CaCSSQLiteDatabaseModelWorkbenchReactionProductCompound	The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical reaction product compound
CaCSSQLiteDatabaseModelWorkbenchReactionProductCompoundPattern	The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical reaction product compound
CaCSSQLiteDatabaseModelWorkbenchReactionReactantCompound	The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical reaction reactant compound
CaCSSQLiteDatabaseModelWorkbenchReactionReactantCompoundPattern	The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical reaction reactant compound
CaCSSQLiteDatabaseModelWorkbenchReactionSpectatorCompound	The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical reaction spectator compound
CaCSSQLiteDatabaseModelWorkbenchReactionSpectatorCompoundPattern	The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical reaction spectator compound
CaCSSQLiteDatabaseModelWorkbenchReactionTransformationPattern	The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical reaction transformation

Package Contents

class ncsw_data.storage.cacs.sqlite_db.model.workbench.CaCSSQLiteDatabaseModelWorkbenchCompound

Bases: ncsw_data.storage.cacs.sqlite_db.model.base.base.CaCSSQLiteDatabaseModelBase, ncsw_data.storage.cacs.sqlite_db.model.base.mixin.CaCSSQLiteDatabaseModelReprMethodMixin, ncsw_data.storage.cacs.sqlite_db.model.base.mixin.CaCSSQLiteDatabaseModelTimestampColumnsMixin

The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical compound class.

__tablename__ = 'workbench_compound'

id: sqlalchemy.orm.Mapped[int]

smiles: sqlalchemy.orm.Mapped[str]

is_building_block: sqlalchemy.orm.Mapped[bool]

archive_compounds

workbench_reactions_as_reactant

workbench_reactions_as_spectator

workbench_reactions_as_product

class ncsw_data.storage.cacs.sqlite_db.model.workbench.CaCSSQLiteDatabaseModelWorkbenchCompoundArchive

Bases: ncsw_data.storage.cacs.sqlite_db.model.base.base.CaCSSQLiteDatabaseModelBase, ncsw_data.storage.cacs.sqlite_db.model.base.mixin.CaCSSQLiteDatabaseModelReprMethodMixin

The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical compound archive class.

__tablename__ = 'workbench_compound_archive'

workbench_compound_id: sqlalchemy.orm.Mapped[int]

archive_compound_id: sqlalchemy.orm.Mapped[int]

class ncsw_data.storage.cacs.sqlite_db.model.workbench.CaCSSQLiteDatabaseModelWorkbenchCompoundPattern

Bases: ncsw_data.storage.cacs.sqlite_db.model.base.base.CaCSSQLiteDatabaseModelBase, ncsw_data.storage.cacs.sqlite_db.model.base.mixin.CaCSSQLiteDatabaseModelReprMethodMixin, ncsw_data.storage.cacs.sqlite_db.model.base.mixin.CaCSSQLiteDatabaseModelTimestampColumnsMixin

The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical compound pattern class.

__tablename__ = 'workbench_compound_pattern'

id: sqlalchemy.orm.Mapped[int]

smarts: sqlalchemy.orm.Mapped[str]

archive_compound_patterns

workbench_reaction_patterns_as_reactant

workbench_reaction_patterns_as_spectator

workbench_reaction_patterns_as_product

class ncsw_data.storage.cacs.sqlite_db.model.workbench.CaCSSQLiteDatabaseModelWorkbenchCompoundPatternArchive

Bases: ncsw_data.storage.cacs.sqlite_db.model.base.base.CaCSSQLiteDatabaseModelBase, ncsw_data.storage.cacs.sqlite_db.model.base.mixin.CaCSSQLiteDatabaseModelReprMethodMixin

The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical compound pattern archive class.

__tablename__ = 'workbench_compound_pattern_archive'

workbench_compound_pattern_id: sqlalchemy.orm.Mapped[int]

archive_compound_pattern_id: sqlalchemy.orm.Mapped[int]

class ncsw_data.storage.cacs.sqlite_db.model.workbench.CaCSSQLiteDatabaseModelWorkbenchReaction

Bases: ncsw_data.storage.cacs.sqlite_db.model.base.base.CaCSSQLiteDatabaseModelBase, ncsw_data.storage.cacs.sqlite_db.model.base.mixin.CaCSSQLiteDatabaseModelReprMethodMixin, ncsw_data.storage.cacs.sqlite_db.model.base.mixin.CaCSSQLiteDatabaseModelTimestampColumnsMixin

The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical reaction class.

__tablename__ = 'workbench_reaction'

id: sqlalchemy.orm.Mapped[int]

smiles: sqlalchemy.orm.Mapped[str]

archive_reactions

workbench_reactant_compounds

workbench_spectator_compounds

workbench_product_compounds

workbench_reaction_patterns

class ncsw_data.storage.cacs.sqlite_db.model.workbench.CaCSSQLiteDatabaseModelWorkbenchReactionArchive

Bases: ncsw_data.storage.cacs.sqlite_db.model.base.base.CaCSSQLiteDatabaseModelBase, ncsw_data.storage.cacs.sqlite_db.model.base.mixin.CaCSSQLiteDatabaseModelReprMethodMixin

The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical reaction archive class.

__tablename__ = 'workbench_reaction_archive'

workbench_reaction_id: sqlalchemy.orm.Mapped[int]

archive_reaction_id: sqlalchemy.orm.Mapped[int]

class ncsw_data.storage.cacs.sqlite_db.model.workbench.CaCSSQLiteDatabaseModelWorkbenchReactionPattern

Bases: ncsw_data.storage.cacs.sqlite_db.model.base.base.CaCSSQLiteDatabaseModelBase, ncsw_data.storage.cacs.sqlite_db.model.base.mixin.CaCSSQLiteDatabaseModelReprMethodMixin, ncsw_data.storage.cacs.sqlite_db.model.base.mixin.CaCSSQLiteDatabaseModelTimestampColumnsMixin

The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical reaction pattern class.

__tablename__ = 'workbench_reaction_pattern'

id: sqlalchemy.orm.Mapped[int]

smarts: sqlalchemy.orm.Mapped[str]

archive_reaction_patterns

workbench_reactant_compound_patterns

workbench_spectator_compound_patterns

workbench_product_compound_patterns

workbench_reactions

class ncsw_data.storage.cacs.sqlite_db.model.workbench.CaCSSQLiteDatabaseModelWorkbenchReactionPatternArchive

Bases: ncsw_data.storage.cacs.sqlite_db.model.base.base.CaCSSQLiteDatabaseModelBase, ncsw_data.storage.cacs.sqlite_db.model.base.mixin.CaCSSQLiteDatabaseModelReprMethodMixin

The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical reaction pattern archive class.

__tablename__ = 'workbench_reaction_pattern_archive'

workbench_reaction_pattern_id: sqlalchemy.orm.Mapped[int]

archive_reaction_pattern_id: sqlalchemy.orm.Mapped[int]

class ncsw_data.storage.cacs.sqlite_db.model.workbench.CaCSSQLiteDatabaseModelWorkbenchReactionProductCompound

Bases: ncsw_data.storage.cacs.sqlite_db.model.base.base.CaCSSQLiteDatabaseModelBase, ncsw_data.storage.cacs.sqlite_db.model.base.mixin.CaCSSQLiteDatabaseModelReprMethodMixin

The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical reaction product compound class.

__tablename__ = 'workbench_reaction_product_compound'

workbench_reaction_id: sqlalchemy.orm.Mapped[int]

workbench_compound_id: sqlalchemy.orm.Mapped[int]

class ncsw_data.storage.cacs.sqlite_db.model.workbench.CaCSSQLiteDatabaseModelWorkbenchReactionProductCompoundPattern

Bases: ncsw_data.storage.cacs.sqlite_db.model.base.base.CaCSSQLiteDatabaseModelBase, ncsw_data.storage.cacs.sqlite_db.model.base.mixin.CaCSSQLiteDatabaseModelReprMethodMixin

The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical reaction product compound pattern class.

__tablename__ = 'workbench_reaction_product_compound_pattern'

workbench_reaction_pattern_id: sqlalchemy.orm.Mapped[int]

workbench_compound_pattern_id: sqlalchemy.orm.Mapped[int]

class ncsw_data.storage.cacs.sqlite_db.model.workbench.CaCSSQLiteDatabaseModelWorkbenchReactionReactantCompound

Bases: ncsw_data.storage.cacs.sqlite_db.model.base.base.CaCSSQLiteDatabaseModelBase, ncsw_data.storage.cacs.sqlite_db.model.base.mixin.CaCSSQLiteDatabaseModelReprMethodMixin

The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical reaction reactant compound class.

__tablename__ = 'workbench_reaction_reactant_compound'

workbench_reaction_id: sqlalchemy.orm.Mapped[int]

workbench_compound_id: sqlalchemy.orm.Mapped[int]

class ncsw_data.storage.cacs.sqlite_db.model.workbench.CaCSSQLiteDatabaseModelWorkbenchReactionReactantCompoundPattern

Bases: ncsw_data.storage.cacs.sqlite_db.model.base.base.CaCSSQLiteDatabaseModelBase, ncsw_data.storage.cacs.sqlite_db.model.base.mixin.CaCSSQLiteDatabaseModelReprMethodMixin

The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical reaction reactant compound pattern class.

__tablename__ = 'workbench_reaction_reactant_compound_pattern'

workbench_reaction_pattern_id: sqlalchemy.orm.Mapped[int]

workbench_compound_pattern_id: sqlalchemy.orm.Mapped[int]

class ncsw_data.storage.cacs.sqlite_db.model.workbench.CaCSSQLiteDatabaseModelWorkbenchReactionSpectatorCompound

Bases: ncsw_data.storage.cacs.sqlite_db.model.base.base.CaCSSQLiteDatabaseModelBase, ncsw_data.storage.cacs.sqlite_db.model.base.mixin.CaCSSQLiteDatabaseModelReprMethodMixin

The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical reaction spectator compound class.

__tablename__ = 'workbench_reaction_spectator_compound'

workbench_reaction_id: sqlalchemy.orm.Mapped[int]

workbench_compound_id: sqlalchemy.orm.Mapped[int]

class ncsw_data.storage.cacs.sqlite_db.model.workbench.CaCSSQLiteDatabaseModelWorkbenchReactionSpectatorCompoundPattern

Bases: ncsw_data.storage.cacs.sqlite_db.model.base.base.CaCSSQLiteDatabaseModelBase, ncsw_data.storage.cacs.sqlite_db.model.base.mixin.CaCSSQLiteDatabaseModelReprMethodMixin

The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical reaction spectator compound pattern class.

__tablename__ = 'workbench_reaction_spectator_compound_pattern'

workbench_reaction_pattern_id: sqlalchemy.orm.Mapped[int]

workbench_compound_pattern_id: sqlalchemy.orm.Mapped[int]

class ncsw_data.storage.cacs.sqlite_db.model.workbench.CaCSSQLiteDatabaseModelWorkbenchReactionTransformationPattern

Bases: ncsw_data.storage.cacs.sqlite_db.model.base.base.CaCSSQLiteDatabaseModelBase, ncsw_data.storage.cacs.sqlite_db.model.base.mixin.CaCSSQLiteDatabaseModelReprMethodMixin

The computer-assisted chemical synthesis (CaCS) SQLite database model workbench chemical reaction transformation pattern class.

__tablename__ = 'workbench_reaction_transformation_pattern'

workbench_reaction_id: sqlalchemy.orm.Mapped[int]

workbench_reaction_pattern_id: sqlalchemy.orm.Mapped[int]