Crate molrs_io 

File I/O for molecular data, organized by content kind:

• data — single-structure formats (PDB, XYZ, GRO, mol2, SDF, CIF, LAMMPS data, CHGCAR/POSCAR, Cube)
• trajectory — multi-frame formats (DCD, LAMMPS dump)
• store — persistence backends (Zarr V3, feature zarr)
• reader / writer / streaming — shared traits and the chunk-based frame-indexing infrastructure
• [smiles] — SMILES/SMARTS notation parsing (feature smiles)

Modules

data

Single-structure data file formats: PDB, XYZ, GRO, mol2, SDF, CIF, LAMMPS data, and VASP/Gaussian grid formats (CHGCAR, POSCAR, Cube).

reader

store

Persistence backends for trajectory storage (Zarr V3).

streaming

Streaming frame indexers shared across all trajectory formats.

trajectory

Multi-frame trajectory formats: DCD and LAMMPS dump.

writer