Crate chematic_3d 

chematic-3d — 3D coordinate generation and file formats for chematic.

Provides:

• generate_coords: rule-based 3D coordinate builder.
• parse_pdb_atoms, pdb_to_molecule, write_pdb: PDB file support.
• parse_xyz, write_xyz: XYZ file support.

Re-exports

pub use conformer::ConformerEnsemble;

pub use conformer::ConformerError;

pub use coords::Coords3D;

pub use coords::Point3;

pub use dg::generate_coords;

pub use minimize::MinimizeConfig;

pub use minimize::minimize;

pub use minimize::minimize_with_config;

pub use pdb::PdbAtom;

pub use pdb::parse_pdb_atoms;

pub use pdb::pdb_to_molecule;

pub use pdb::write_pdb;

pub use shape_descriptors::asphericity;

pub use shape_descriptors::eccentricity;

pub use shape_descriptors::npr1;

pub use shape_descriptors::npr2;

pub use shape_descriptors::plane_of_best_fit;

pub use shape_descriptors::pmi;

pub use shape_descriptors::pmi1;

pub use shape_descriptors::pmi2;

pub use shape_descriptors::pmi3;

pub use shape_descriptors::radius_of_gyration;

pub use stereo3d::StereoAssignment3D;

pub use stereo3d::assign_stereo_from_3d;

pub use xyz::XyzError;

pub use xyz::parse_xyz;

pub use xyz::write_xyz;

Modules

conformer

Conformer ensemble: a molecule with multiple sets of 3D coordinates.

coords

3D coordinate types for molecular structures.

dg

Rule-based 3D coordinate generation.

minimize

Simplified force-field geometry minimization for molecular structures.

pdb

PDB file format parser and writer.

shape_descriptors

Shape descriptors computed from 3D coordinates.

stereo3d

Stereochemistry assignment from 3D coordinates.

xyz

XYZ file format parser and writer.