sci_form/charges/mod.rs
1//! Partial-charge solvers for molecular systems.
2//!
3//! Currently implements:
4//! - **Gasteiger-Marsili** iterative electronegativity equalization
5//! (J. Gasteiger & M. Marsili, *Tetrahedron* **36**, 3219–3228, 1980)
6
7pub mod gasteiger;
8
9pub use gasteiger::{
10 gasteiger_marsili_charges, gasteiger_marsili_charges_configured, GasteigerConfig,
11 GasteigerParams,
12};