library

Generate partial charges for molecules from a collection of library parameters.

Classes

LibraryChargeCollection

A library of charges sets that can be applied to molecules.

LibraryChargeGenerator

A class for generating the library charges which should be applied to a molecule.

LibraryChargeParameter

An object which encodes the values of a set of charges applied to each atom in a molecule.

TYPE_CHECKING

bool(x) -> bool