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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Technologies

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

Topics

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Open Chemistry 2019 Projects

  • Keshavan Seshadri
    Active Learning Environment In 3Dmol.js
    The 3D structures of protein and organic molecules are tough to understand since not all can visualize their structures in the mind. The project aims...
  • Rocco Meli
    CNN Scoring for Flexible Docking
    Molecular docking—the prediction of binding modes and binding affinity of a molecule to a target of known structure—is a great computational tool for...
  • Naruki Yoshikawa
    More Improved Coordinate Generation for Open Babel: Combining Fragment-based Method and Distance Geometry
    Open Babel is a widely used open source toolkit for cheminformatics. One of its important functions is 3D structure prediction of input molecules....
  • Evgeny Sorokin
    Project: neo4j integration
    The project will be focused on development of extension for neo4j graph database for querying knowledge graphs storing molecular and chemical...
  • Vignesh Ram Somnath
    Transfer Learning Framework
    Even though chemistry has become a more data driven discipline in the recent years, the amount of data available for training deep learning models is...
  • Bassem Samir
    Volumetric rendering for 3Dmol.js
    Volumetric viewing of scientific phenomena is an important feature in modern scientific visualizing tools because it can express specific phenomena...
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2019