Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

A C++ library for efficient tensor network calculations

Universal cheminformatics toolkit, utilities and database search tools

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.

Library for reading and writing chemistry files

A Cuda/Thrust implementation of fingerprint similarity searching

COPASI is a software application for simulation and analysis of biochemical networks and their dynamics.

OCR/OCSR on handwritting ⏣/chemical-structural-formulas with YOLO & CRNN models.

Monte Carlo and Molecular Dynamics Simulation Package

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible rendering and a powerful plugin architecture.

A Framework for Metropolis Monte Carlo Simulation of Molecular Systems

Repository for an in-progress 3D, block structured, explicit/implicit, Navier-Stokes solver.

A framework for rapidly mining structural information from the Protein Data Bank

Zero-order Reaction Kinetics (Zero-RK) is a software package that simulates chemically reacting systems in a computationally efficient manner.

XDrawChem is a two-dimensional molecule drawing program.

DLBFoam: An open-source dynamic load balancing model for fast reacting flow simulations in OpenFOAM. https://doi.org/10.1016/j.cpc.2021.108073