qsym2::bindings::python

Module symmetry_group_detection

Expand description

Python bindings for QSym² symmetry-group detection.

See crate::drivers::symmetry_group_detection for more information.

Structs§

PyMolecule: Python-exposed structure to marshall molecular structure information between Rust and Python.
PySymmetry: Python-exposed structure to marshall symmetry information one-way from Rust to Python.
PySymmetryBuilder: Builder for PySymmetry.

Enums§

PySymmetryBuilderError: Error type for PySymmetryBuilder
PySymmetryElementKind: Python-exposed structure to marshall symmetry element kind information one-way from Rust to Python.

Functions§

detect_symmetry_group: Python-exposed function to perform symmetry-group detection and log the result via the qsym2-output logger at the INFO level.