molcrafts-molrs 0.7.0

Molecular simulation toolkit: core data structures, IO, trajectory analysis, force fields, SMILES, and 3D conformer generation (feature-gated modules)
Documentation 
1
2
3
4
5
6
7
8
9
10
11
12

pub(crate) mod constants;
pub mod forcefield;
pub mod forcefield_meta;
pub mod mmff;
pub mod potential;
pub mod typifier;

// Common API re-exports so callers don't have to spell the deep module path.
pub use forcefield::readers::{ForceFieldReader, lammps::LammpsFfReader, opls::OplsXmlReader};
pub use forcefield::xml::{read_forcefield_xml, read_forcefield_xml_str};
pub use forcefield::{ForceField, SpecialBonds};
pub use forcefield_meta::forcefield_method_json;