About


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 focusing on regiochemistry and stereochemistry. Using reactant Lewis structure as the only user input, it can (1) describe detailed reaction mechanisms at the level of electron flows in elementary reaction steps, ensuring that all reaction steps are not only atom and electron balanced but also atom-mapped; and (2) track molecular 3-D structure changes in every elementary reaction steps. In each reaction step, users can start animation and look at 3-D structures from different perspectives for each molecules and isomers, to aid the understanding of stereochemistry. For the compounds with tetrahedral carbon stereocenters and compounds with carbon-carbon double bond stereocenters, all possible stereocenters and stereoisomers are identified. The trial version of the software can be downloaded free.

The software application cases, in which the reactant Lewis formulas are stored, are arranged that parallel the contents of organic chemistry textbooks. They can be downloaded free too.

The demo videos show the basic graphic user interfaces of the software and its basic functionalities.

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ProcessEngineer is a process simulation program I wrote years ago, which and several its sample cases can also be downloaded free. The source codes of this program are open for review on legal concerns.