cosmolkit-core 0.2.7

Redesigned COSMolKit core with value-style molecule state and explicit topology operation contracts
Documentation 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20

//! Source-backed RDKit Universal Force Field primitives.

pub(crate) mod angle_bend;
pub(crate) mod atom_typer;
pub(crate) mod bond_stretch;
pub(crate) mod builder;
pub(crate) mod inversion;
pub(crate) mod nonbonded;
pub(crate) mod params;
pub(crate) mod torsion_angle;
pub(crate) mod utils;

pub use atom_typer::{
    UffOptimizeMoleculeConfResult, UffOptimizeMoleculeConfsResult, UffOptimizeMoleculeResult,
    UffPublicApiError, get_uff_angle_bend_params, get_uff_bond_stretch_params,
    get_uff_inversion_params, get_uff_torsion_params, get_uff_vdw_params,
    uff_has_all_molecule_params, uff_initial_gradient_for_parity, uff_optimize_molecule,
    uff_optimize_molecule_confs,
};
pub use params::{UffAngle, UffBond, UffInv, UffTor, UffVdw};