Virtual Chemist

Predicts Organic Reaction Mechanisms, Regiochemistry, and Stereochemistry from Reactant Lewis Formulas

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.

VirtualChemist


VirtualChemist (2021-06-14)

An organic reaction software, which translates reactant Lewis formulas to machine readable format data, predicts and presents organic reaction mechanism, stereochemistry, and regiochemistry.

Tested Case Contents

Stereochemistry

Tautomerism

Halohydrocarbon

Alcohol and Ether

Alkene

Conjugated Alkene

Aldehyde, Ketone

Carboxylic Acid

Process Engineer


ProcessEngineer

A process simulation software

Sample Cases

Contact


  • Calgary, Alberta, Canada

The developer, Ming Yu, is a process engineer working in Canadian petrochemical industry. He attended schools in China and has degrees of BS, MS, and PhD all in chemical engineering. His earlier careers included thermodynamic calculations and engineering software development, his industrial experiences included plant design, operation, and technical services.