molex

molex (molecular exchange) is a Rust library for parsing, analyzing, transforming, and serializing molecular structure data. It supports PDB, mmCIF, BinaryCIF, MRC/CCP4 density maps, and DCD trajectories.

Key concepts

• MoleculeEntity represents a single molecule: a protein chain, a DNA/RNA strand, a ligand, an ion, or a group of waters. Parsing a structure file produces a Vec<MoleculeEntity>.

• Atom holds a position, element, atom name, occupancy, and B-factor. Residue and chain context live on the entity that contains the atom.

• Coords is a binary serialization format used for FFI and IPC (e.g. iceoryx zero-copy between processes).

• Analysis includes covalent bond inference, DSSP hydrogen bond detection, disulfide bridges, and secondary structure classification.

• VoxelGrid and Density represent 3D volumetric data (electron density, cryo-EM maps).

Crate features

API documentation

For the full Rust API reference, run:

cargo doc --open --document-private-items