Software that can predict organic reaction products is a hotly pursued but unsolved challenge because of its obvious potential. However, regiochemistry and stereochemistry are not included in the vast majority of the previous efforts, although their control is often the most challenging and interesting part of organic reactions. This is not an accidental omission but maybe an inherent problem with data structures of computer molecular representation.
VirtualChemist is an atom-based organic reaction software suite focusing on regiochemistry and stereochemistry. Using Lewis formula as the only user input,
(1). Model Kit can generate the molecule 3D structure and let users to look at the 3D structure from different perspectives.
(2). Stereoisomer can identify all the stereocenters and stereoisomers for the compounds with tetrahedral carbon stereocenters. For simple molecules, it can detect meso-compound. It can also handle molecules with carbon-carbon and carbon-nitrogen double bond stereocenters.
(3). Tautomer can simulate the practice of chemists writing acid/base catalyzed tautomerization and enumerate all the tautomers. It can track the stereochemistry change caused by tautomerism
(4). OrgReaction is a general organic reaction mechanism software. For the reaction types implemented so far, it can describe detailed reaction mechanism and track molecular 3D configuration changes in every elementary steps.
The trial versions and some sample cases can be downloaded free. The demo videos show the basic graphic user interfaces of the software and its basic functionalities.
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ProcessEngineer is an open source software to simulate petro-chemical processes, which can be downloaded free too. With Microsoft Visual Studio 2010 or above, the C++ source codes can be read and modified. Technical support is available for selected users.