Open Chemistry
Advancing Open Source and Open Science for Chemistry
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.
2020 Program
Successful Projects
Contributor
Minsik Cho
Mentor
Shiv Upadhyay, Geoff Hutchison, Eric Berquist, Karol Langner
Organization
Open Chemistry
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...
Contributor
Manan Goel-1
Mentor
guillaume godin, Greg Landrum, Karl Leswing
Organization
Open Chemistry
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...
Contributor
cwzou
Mentor
Marco Stenta, Peter Gedeck, Greg Landrum
Organization
Open Chemistry
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...
Contributor
Daiki Nishikawa
Mentor
Bharath Ramsundar, Karl Leswing
Organization
Open Chemistry
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...