Since our group combines theoretical modeling and experiment, we believe strongly in sharing our simulation codes and other programs we develop internally. We are also involved in development of several open chemistry tools. We use these to facilitate our research and provide them as a benefit to the community in the hopes that others may find them useful. (We also hope that others may contribute changes to these programs back to the community as well.)
We firmly believe that the scientific method requires reproducibility of results. In the case of computational tools, this means that data and tools must be available for others to use. As such, we believe that generally, open source code is in the spirit of the overall scientific community. All of the tools created by our group are provided under open source licensing.
Open Babel is an open chemistry toolbox, designed to speak the many languages of chemical data. It’s an open, collaborative project, allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, biochemistry, or related areas.
Put simply, Open Babel makes developing a range of chemistry software extremely easy.
Avogadro is an advanced molecular editor/builder and visualization tool. It is intended to be flexible and extendable. “Everything is a plugin.” Avogadro offers a range of features including cross-platform use (Windows, Mac, Linux) in computational chemistry, molecular modeling, bioinformatics, materials science, etc. It offers a flexible rendering system and plugin architecture to add unique tools and analysis methods.
The OpenMolecules.net web site was created as a hosting service for open chemistry projects. Currently, the site hosts the Chemical Blogspace project, which aggregates and analyzes chemistry and related weblogs. Other services include the chemical RDF, used by Chemical Blogspace and the Chem Spotlight software for Mac OS X computers.
Apple’s Mac OS X operating system includes the Spotlight system for indexing and searching documents and metadata. The ChemSpotlight tool makes Macs “chemistry-aware,” including information on chemistry files in the Finder, and support for searching a variety of chemical data and metadata on your own filesystem or a Mac server.
Recent Academic Publications:
- Efficient Computational Screening of Organic Polymer Photovoltaics
- Avogadro: An advanced semantic chemical editor, visualization, and analysis platform
- Open Babel: An Open Chemical Toolbox
- Confab: Systematic generation of diverse low-energy conformers
- Cinfony: Combining Open Source cheminformatics toolkits behind a common interface