partial-charges

Chemoinformatics tool for ligand-based virtual screening

A high-performance, pure Rust library for calculating dynamic partial atomic charges using the Charge Equilibration (QEq) method, applicable to any molecular system.

A high-performance, pure Rust library for automated DREIDING force field parameterization. It orchestrates structure repair, topology perception, and partial atomic charge calculation to produce simulation-ready inputs for both biological macromolecules and arbitrary chemical systems.

A lightweight, fast, and pure Rust library for the simple assignment of force field partial charges to proteins and nucleic acids. It provides a straightforward residue-and-atom-name mapping system supporting major force fields like AMBER and CHARMM, designed for performance-critical molecular modeling pipelines.

An unofficial redistribution of the Multipurpose Atom-Typer for CHARMM (MATCH) program

Obtaining molecular partial charges using direct minimization

Native JAX/Equinox partial-charge inference, ported from espaloma_charge to avoid PyTorch + DGL at runtime

Computational chemistry utilities for molecular-file processing, partial-charge analysis, and molecular-dynamics trajectory analysis.