Open Chemistry, GSoC, and Avogadro

April 30, 2018

The Open Chemistry project was accepted for a third year as a mentoring organization in Google Summer of Code (as announced here)! We are acting an an umbrella organization, and extended the number of open source chemistry projects taking part a little more this year. We had mentors from the following organizations with ideas put forward for this year:

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

We received an outstanding set of student project proposals, and this was the hardest year yet. We had many more excellent proposals, and willing mentors than available slots for students in the final allocation. We are extremely grateful to Google Summer of Code for the generous allocation of slots, but it led to some very tough decisions on the final selected projects.

You can see the selected student projects that span a number of areas, programming languages, and open source chemistry projects. I will be mentoring a project that aims to improve support for molecular dynamics in Avogadro over the summer, and acting as one of the two organization mentors (alongside Geoff Hutchison). Other projects will add new file format parsers, mass spectrum analysis code, implement faster molecular coordinate generation, chemical fingerprinting development, improve molecular validation/standardization, and add imaging models to augment deep learning libraries.

Please welcome our students and mentors for another great summer of code!

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