Advancing Open Source and Open Science for Chemistry

The Open Chemistry project is a collection of open source, cross platform libraries and applications for the exploration, analysis and generation of chemical data. The organization is an umbrella of leading projects developed by long-time collaborators and innovators in open chemistry such as the Avogadro, Open Babel, and cclib projects. These three alone have been downloaded over 700,000 times and cited in over 2,000 academic papers. Our goal is to improve the state of the art, and facilitate the open exchange of chemical data and ideas while utilizing the best technologies from quantum chemistry codes, molecular dynamics, informatics, analytics, and visualization.

Current projects include:

  • 3Dmol.js - 3D accelerated molecular graphics JavaScript library
  • Avogadro - advanced molecule editor and visualizer
  • cclib - parse, interpret and analyze computational chemistry data
  • MSDK - algorithms for processing mass spectrometry data
  • Open Babel - search, convert, analyze, or store chemical data
  • RDKit - cheminformatics and machine-learning software
  • NWChem - computational chemistry tools from classical to quantum
lightbulb_outline View ideas list


  • python
  • c++
  • opengl
  • javascript
  • java


email Mailing list
mail_outline Contact email