openff.recharge

openff-recharge An automated framework for generating optimized partial charges for molecules.

Modules

charges

Generate partial charges, charge corrections and virtual sites for molecules

conformers

Generate reasonable 3D conformers for molecules

esp

Helpers for generating ESP and electric field data using external tools

grids

Generate 3D grids of coordinates around molecules

optimize

Objective functions for training against ESP and electric field data

utilities

Helpful utilities used and exposed by the framework