Architecture Overview

Module layout

molex/src/
├── adapters/         File format parsers (PDB, mmCIF, BinaryCIF, MRC, DCD, AtomWorks)
├── analysis/         Structural analysis (bonds, secondary structure, AABB)
├── element.rs        Element enum (symbols, covalent radii, colors)
├── entity/           Entity system
│   ├── molecule/     MoleculeEntity enum + subtypes (protein, nucleic acid, small molecule, bulk)
│   └── surface/      Surface types (VoxelGrid, Density)
├── ops/              Operations
│   ├── codec/        Wire formats (COORDS01, ASSEM01), serialize/deserialize, split/merge
│   └── transform/    Kabsch alignment, CA extraction, backbone segments
├── ffi.rs            C FFI bindings
├── python.rs         PyO3 bindings
└── lib.rs            Crate root, re-exports

Entity-first design

Entities (Vec<MoleculeEntity>) are the primary data model.

Adapters parse files into entities. The *_to_entities functions are the primary API. The *_to_coords functions parse to entities, then flatten to Coords via merge_entities.

Analysis operates on &[Atom], &[ResidueBackbone], or &[MoleculeEntity].

Coords is a flat, column-oriented wire format for FFI and IPC (parallel arrays of x/y/z, chain IDs, residue names, etc.).

Entity classification

When a file is parsed, atoms are grouped into entities by chain ID, residue name, and molecule type. The classify_residue function maps 3-letter residue codes to MoleculeType values using lookup tables:

Type hierarchy

MoleculeEntity (enum)
├── Protein(ProteinEntity)      -- chain with residues, segment breaks
├── NucleicAcid(NAEntity)       -- DNA/RNA chain with residues
├── SmallMolecule(SmallMoleculeEntity) -- single ligand, ion, cofactor, lipid
└── Bulk(BulkEntity)            -- grouped water or solvent molecules

Entity trait   -- id(), molecule_type(), atoms(), positions(), atom_count()
Polymer trait  -- residues(), segment_breaks(), segment_count(), segment_range()

ProteinEntity and NAEntity implement both Entity and Polymer. SmallMoleculeEntity and BulkEntity implement Entity only.

Surface types

The entity::surface module provides volumetric data types:

• VoxelGrid – a generic 3D grid (ndarray::Array3<f32>) with crystallographic cell metadata. Handles fractional-to-Cartesian coordinate conversion.
• Density – wraps VoxelGrid with density-specific metadata. Constructed by the MRC adapter.

Binary formats

molex defines two compact binary formats for IPC:

• COORDS01 – flat atom array with element data (magic: COORDS01)
• ASSEM01 – entity-aware format preserving molecule type metadata per entity (magic: ASSEM01\0)