In April, the Open Chemistry team (openchemistry.org) announced the beta release of the suite of cross-platform, open-source tools and libraries: Avogadro 2, MoleQueue, and MongoChem. These three desktop applications can be used independently or together.
Avogadro 2 is a rewrite of Avogadro, the advanced molecular editor and visualization platform, and addresses many of the previous limitations in the rendering code, scalability, scriptability, and increased flexibility; these changes have enabled the development team to effectively address current and upcoming challenges in computational chemistry and related fields. This update also included the relicensing of Avogadro to the three-clause BSD license.
MoleQueue is a new application developed to execute computational chemistry codes locally and remotely. Rather than adding this functionality to Avogadro 2, it has been developed as a standalone, system-tray resident application that runs a graphical application and a local server. MoleQueue also provides a Qt 4-based client library that can easily be integrated into Qt applications for a familiar signal-slot-based API for job submission, monitoring, and retrieval.
MongoChem is another new application developed for Open Chemistry that leverages MongoDB, VTK, and AvogadroLibs to provide chemical informatics on the desktop. It aims to address the need for researchers and groups to be able to effectively store, index, and retrieve relevant chemical data. MongoChem supports the use of a central database server where all data can be housed, and enables the significant feature-set of MongoDB to be applied, such as sharding, replication, and efficient storage of large data files.
All the Open Chemistry tools can be used together via a JSON-RPC 2.0-based API. To learn more about the Open Chemistry suite of tools and how they can be applied to your project, please visit openchemistry.org. Following the mantra of “release early, release often,” the team encourages community feedback as they prepare for the first major release of Open Chemistry. As such, Avogadro 2 and MoleQueue both had 0.6 releases in July.