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, RDKit and cclib projects. These projects 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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Technologies

  • c++14
  • c++17
  • python
  • javascript
  • opengl

Topics

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Open Chemistry 2021 Projects

  • Jaxmatrix
    3Dmol UI Design and Improved Controls
    3Dmol has most of the necessary features that make it a good visualization plugin for application and web. But this tool becomes difficult for the...
  • Ashwin M
    DeepChem Retrosynthesis
    Synthesis is at the heart of organic chemistry. It is the process of constructing a molecule through a series of reactions. Efficient molecular...
  • Victor Hugo Cano Gil
    Extended Interoperability of ChemTools and Quantum Chemistry Software
    ChemTools is an open-source Python library for interpreting quantum chemistry calculations. It is currently the only library capable of interpreting...
  • M. Vignesh Venkataraman
    JaxModel: A high level API for building purely functional models suitable for Molecular Predictions & Simulations
    In this proposed project we build JaxModel, which provides a high-level API for training and deploying Machine Learning Models using JAX framework....
  • Alana Xiang
    Large Scale Protein Modeling in DeepChem
    DeepChem has enabled powerful and practical applications for machine learning in many disciplines of the natural sciences. While its name recognizes...
  • Atreya Majumdar
    Make Deepchem More Robust: Implement Cutting-Edge Models and Other Features
    Deepchem is one of the premier open-source deep learning libraries for chemistry. It is used by people worldwide, thus there is a need to develop and...
  • Marc P. Masó
    Tools for visualization and efficient editing
    Data visualization is a key aspect to understand complex models. In biology they work with complex structures composed of atoms, a common structure...
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2021