Core

stores.tables.core.TableStore(path, disk_format=DiskFormat.NONE, **kwargs)

Bases: Store, ABC

Abstract interface for tabular data.

PARAMETER	DESCRIPTION
path	Directory to store all tables. We recommend ".tables". TYPE: Path | str
disk_format	Format to store data on disk. TYPE: DiskFormat DEFAULT: NONE

kind = StoreKind.TABLE class-attribute instance-attribute

query(path, ensemble_id=None, run_id=None, microstate_id=None, filter_expr=None, **kwargs) abstractmethod

Query a named table using a filter expression.

PARAMETER	DESCRIPTION
path	Container/table name. TYPE: Path | str
ensemble_id	A unique identification label for an ensemble. This can be "1", "default", "exp3829", etc. TYPE: str | None DEFAULT: None
run_id	An unique, independent run within the same ensemble. This often arises when running multiple independent molecular simulation trajectories with different random seeds. TYPE: int | None DEFAULT: None
microstate_id	An index specifying a microstate with some relationship to order. This can be a frame in a molecular simulation trajectories, docking scores from best to worst, optimization steps, etc. TYPE: int | None DEFAULT: None
filter_expr	string expression to filter rows. TYPE: str | None DEFAULT: None

RETURNS	DESCRIPTION
Any	Filtered DataFrame.