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 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 1,000,000 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.

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  • c/c++
  • python
  • javascript
  • opengl
  • html


  • Science and Medicine
  • scientific visualization
  • scientific computing
  • computational chemistry
  • data science
  • cheminformatics
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Open Chemistry 2020 Projects

  • cwzou
    Creating a Chemically Intelligent MongoDB Integration for RDKit
    Chemical databases involve great heterogeneity. They are often variably indexed and represent chemical structures using custom data structures. This...
  • Shrey Aryan
    Implement a generalized file reader
    The goal is to implement a flexible generic interface for reading molecular file formats (for example .smi, .sdf, and the compressed versions...
  • Minsik Cho
    Implementation of Modern Quantum Chemical Analysis in cclib
    The usual approach taken in computational chemistry is to first run a simulation, which can often be long, on a target molecule and then to analyze...
  • Manan Goel-1
    Integrating Trained Neural Networks with RDKit
    RDKit is a collection of cheminformatics and machine learning tools written in C++ and Python. Which is more important, it allows you to work with...
  • Daiki Nishikawa
    JAX Chem : JAX-based Deep Learning Library for complex and versatile chemical modelings
    In recent years, deep learning has made remarkable progress in the area of NLP and CV with big data. In the area of chemistry, Graph Convolutional...