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 analysis::DisulfideBond;

pub use analysis::HBond;

pub use analysis::SSType;

pub use element::Element;

pub use entity::molecule::atom::Atom;

pub use entity::molecule::protein::ProteinResidue;

pub use entity::molecule::protein::ResidueBackbone;

pub use entity::molecule::protein::Sidechain;

pub use entity::molecule::MoleculeEntity;

pub use entity::molecule::MoleculeType;

pub use entity::molecule::NucleotideRing;

pub use ops::codec::Coords;

pub use ops::codec::CoordsAtom;

pub use ops::codec::CoordsError;

Modules

adapters

Format adapters for parsing molecular structure files.

analysis

Structural analysis: bond detection and secondary structure classification. Structural analysis: bond detection, secondary structure, and geometry.

element

Chemical element enum and associated data (CPK colors, radii, etc.).

entity

Entity system: molecules and surfaces.

ffi

C-compatible FFI layer for COORDS conversion functions.

ops

Operations on molecular data.