#chemistry

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.

Parse X-ray CIF format

React component for visualizing protein structures with the Mol* framework.

A markdown-it plugin for rendering chemical structures from SMILES notation using smilesDrawer.

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LabIMotion: Where Adaptability Meets Innovation in Scientific Solutions.

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.

A pure JavaScript implementation of the SELFIES molecular string representation