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 double bond stereocenters and molecules with chiral axle.
(3). Tautomer can generate all of its tautomers based on protonation/deprotonation mechanism. The reaction mechanism of each conversion step is presented at the level of electron flows, ensuring that all reaction steps are atom and electron balanced;
(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 sample application cases, in which the reactant Lewis formulas are stored, are arranged that are parallel the contents of organic chemistry textbook.
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. The source codes of this program are open for review on legal concerns.