System Metadata¶

Structured representation of molecular simulation systems.

class kbkit.schema.system_metadata.SystemMetadata(name: str, kind: str, path: Path, props: SystemProperties, rdf_path: Path = <factory>)[source]¶

Bases: object

Semantic container for a molecular simulation system.

Variables:

name (str) – System name, typically derived from directory or input file.
kind (str) – System type, either “pure” or “mixture”.
path (Path) – Filesystem path to the system directory.
props (SystemProperties) – Parsed properties including topology, thermodynamics, and metadata.
rdf_path (Path, optional) – Path to RDF directory if available (used for structural analysis).

Notes

Used by SystemCollection to organize and filter systems.
Supports reproducible analysis by encapsulating both structure and metadata.

name: str¶

kind: str¶

path: Path¶

props: SystemProperties¶

rdf_path: Path¶

has_rdf() → bool[source]¶: Return True if an RDF path is defined and contains RDF data files.

is_pure() → bool[source]¶: Return True if kind is a pure molecule.