#cheminformatics

A high-performance, pure Rust toolkit for standardizing and preparing biomolecular systems (proteins & nucleic acids). It heals missing atoms, resolves protonation states, adds solvation, and unifies topologies to forge simulation-ready structures.

A package to identify matched molecular pairs and use them to predict property changes.

A high-performance, pure Rust library for full-atom protein side-chain packing using the DREIDING force field, Goldstein+Split DEE, and tree-decomposition DP—with native protein–ligand and protein–nucleic acid interface support.

Macromolecular viewer for crystallographers (WebGL)

A pure JavaScript implementation of the SELFIES molecular string representation

Web-based molecule sketcher

Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)