Re-exports§
pub use bounds_ff::*;pub use dg_terms::*;pub use energy::*;pub use etkdg_3d::*;pub use gradients::*;pub use minimizer::*;pub use torsion_scan::*;pub use traits::*;
Modules§
- atom_
typer - bounds_
ff - Bounds distance force field for initial embedding optimization. Includes bounds violation energy/gradient, chiral enforcement, and BFGS optimizer.
- builder
- dg_
terms - energy
- etkdg_
3d - ETKDG 3D force field matching RDKit’s construct3DForceField. Uses flat-bottom distance constraints (zero gradient within tolerance) instead of harmonic bond stretch + angle bend.
- etkdg_
lite - gradients
- minimizer
- mmff94
- params
- torsion_
scan - traits
- uff