This release marks a major reorganization of the OpenChem Workbench source code, and is the first release for Linux and Windows using the MySQL database. This release includes improved molecule building, mechanism comparison, and a new mechanism import/export feature.
OpenChem Workbench is an enterprise software suite designed for creating, saving, searching, and exchanging chemical data. It uses existing tools (NIST, Gaussian, CHEMKIN) and its own (easy molecule building, mechanism management, group additivity, etc.)
The mission of the Workbench Project is to develop a software product that is useable by individuals with a normal degree of technical training in chemical engineering, chemistry, and related fields but no particular expertise in computational chemistry. All required data management tools and utility programs will be available to the user of this program under a single, integrated user interface.
The software is intended to allow the user to conveniently use legacy programs such as Gaussian and CHEMKIN as well as OpenChem Workbench tools such as molecule building and group additivity modules. These tools are accessed through a rich graphical user interface and their outputs are stored in a relational database or in a combination of the relational database and XML files. For example, a user may build several molecules or import them from NIST, get their thermodynamic properties from a NASA formatted file or group additivity, create reactions and mechanisms from them, simulate a plug flow reactor, and send the mechanism to another OpenChemWorkbench user via e-mail, all from within one session.
Currently we consider OpenChem Workbench to be advanced beta software. It is in production use for at least one chemical producer and several academic users (both for research and teaching), but is still partly a work in progress. We expect OpenChem Workbench 1.0 to be released in the last half of 2003.
The software is released under the GNU General Public License (GPL); it uses software released under other licenses as described in the About page of the application.
OpenChem Workbench is written mostly in Java and runs on Microsoft Windows and Linux.