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:
- 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
Open Chemistry 2017 Projects
cclib Project: Implement New WritersThe project aims to bridge the AIMALL and Molden programs with cclib by adding support for writing wfx/wfn files and Molden format files. Molden...
Computational Chemistry Web repositoryThis project aims at creating a framework consisting of following modules : Script to setup MongoDB based database storing parsed results from...
Intelligent LC/MS Feature DetectionThis project aims at developing efficient algorithm to analyze complex 3D data obtained from the Liquid Chromatography Mass Spectrometry (LCMS). The...
MSDK-IO libraryThere are many file formats in use for mass spectrometry data. For interoperability of algorithms in Java-based processing workflows, there is an...
RDKIt - 3Dmol.js integrationAlthough RDKit is a widely used extremely versatile chemoinformatics software package, it still lacks efficient 3D molecule visualization capability....
Visualization of MD trajectory files using Google cardboardVirtual reality has become a rage with Oculus Rift VR headsets and Google Daydream View headsets hitting the markets. More importantly, with the...