Crate molex 

Molecular structure conversion library for parsing, transforming, and serializing molecular coordinate data.

Quick start

use molex::{MoleculeEntity, MoleculeType, SSType};
use molex::adapters::pdb::structure_file_to_entities;

let entities = structure_file_to_entities("1ubq.pdb")?;
for e in &entities {
    println!("{:?}: {} atoms", e.molecule_type, e.atom_count());
}

Re-exports

pub use secondary_structure::SSType;

pub use types::coords::Coords;

pub use types::coords::CoordsAtom;

pub use types::coords::CoordsError;

pub use types::coords::Element;

pub use types::entity::EntityKind;

pub use types::entity::MoleculeEntity;

pub use types::entity::MoleculeType;

pub use types::entity::NucleotideRing;

Modules

adapters

Format adapters for converting various formats to/from COORDS.

cif

CIF/STAR parser and typed extractors.

ffi

C-compatible FFI layer for COORDS conversion functions.

ops

Operations on coordinate types.

render

Render-ready coordinate data extracted from Coords.

secondary_structure

Secondary structure detection and classification.

types

Core data types for the molex crate.