Module charges 

Partial-charge solvers for molecular systems.

Currently implements:

• Gasteiger-Marsili iterative electronegativity equalization (J. Gasteiger & M. Marsili, Tetrahedron 36, 3219–3228, 1980)

Re-exports

pub use gasteiger::gasteiger_marsili_charges;

pub use gasteiger::gasteiger_marsili_charges_configured;

pub use gasteiger::GasteigerConfig;

pub use gasteiger::GasteigerParams;

Modules

gasteiger

Gasteiger-Marsili iterative electronegativity equalization.