A Rust library for peptide centric mass spec calculations centered around PSI standards and handling complex cases robustly

molecule/crystal visualizer go brrr, try it on

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.

Protein and molecule viewer, editor, simulator

Restricted Hartree Fock in rust

A Rust library for parsing PDB (Protein Data Bank) files

Implementation of the Reference Interaction-Site Model (RISM) equation

Protein-Protein Docking using Genetic Algorithm

[WIP] Classical atomistic simulation engine with a focus on user-friendliness and extensibility

TBLIS FFI bindings, wrapper and build-from-source

A high-performance, pure Rust library for assigning DREIDING atom types and perceiving molecular topologies, including bonds, angles, and a critical distinction between proper and improper dihedrals.

Osmotic second virial coefficient (𝐵₂) and dissociation constant (𝐾𝑑) for two rigid macromolecules

A simple molecular visualization platform designed for WASM

a toolkit for stoichiometry

Oxidized rewrite of readCon

A high-performance chemical equation parser and balancer

This crate provides a simple way to parse and manipulate chemical formulas including weight percent and nested formulas.

Rust library for reading chemical formats

This repository hosts the CAT+ Zarr converters for different data formats