Virtual Chemist

and

Chemical Engineer

Software that can predict organic reaction products is a hotly pursued but unsolved challenge because of its obvious potential in pharmaceutical industry. However,  stereochemistry is not included in the vast majority of the previous efforts, although its control is often the most challenging and interesting part of organic reactions. This is not an accidental omission but maybe an inherent problem of molecule representations in computer. The molecule representation methods (strings, tables, matrix etc.) used by programmers differ from those of chemists, which may be the reason that the software can not fully take advantage of the knowledges and wisdoms of chemists.  

VirtualChemist is an organic reaction software suite focusing on stereochemistry. A new design ( https://www.jstage.jst.go.jp/article/jccjie/8/0/8_2021-0050/_article ) was proposed to translate molecule Lewis structure to machine readable format data. Using Lewis formula as the only user input, which can be either an existing molecule or a molecule unknown yet,
(1). Stereoisomer can identify all the stereocenters and configurational isomers for the compounds with tetrahedral carbon stereocenters.  It can also handle molecules with carbon-carbon and carbon-nitrogen double bond stereocenters. With sigma-bond rotation and "Flip" functionality, it can present conformational isomers.
(2). Tautomer can simulate the practice of chemists writing acid/base catalyzed tautomerization and enumerate all the tautomers.
(3). Reaction Stereochemistry is a mechanism-based organic reaction software focusing on stereochemistry,  It can track molecular 3D configuration changes in every elementary reaction step.

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

There are two versions of the software, free version and commercial version. The table below summarizes the major differences between the two versions.


StereoisomerReaction StereochemistryTautomer

Free CommercialFreeCommercialFreeCommercial
conformational isomeronly oneone or moreonly oneone or moreonly oneone or more
configurational isomeronly oneone or moreonly oneone or moreonly oneone or more
reaction set



only oneone or more
user enter Lewis Formulanoyesnoyesnoyes

The free version is listed in Microsoft Store, and can be downloaded at https://apps.microsoft.com/search/publisher?name=RO+Software+Ltd&hl=en-us&gl=CA. If interested in the commercial version, please contact the developer.

Alkene Addition (1)

A word file on the exercise.

Alkene hydroboration

A word file on the exercise.

alkene+carben reactions

A word file on the exercise.

Alkene Epoxidation

A word file on the exercise.

Baeyer-Villiger reaction

A word file on the exercise.

Cope rearrangement

A word file on the exercise.

Cram rule-1

A word file on the exercise.

cyclohexene addition

A word file on the exercise.

Diels-Alder reactions (1)

A word file on the exercise.

Diels-Alder Reactions (2)

A word file on the exercise.

ProcessEngineer (Steady State)

It is an open-source petro-chemical process simulation software (https://www.gitlink.org.cn/yuming086/petrochemical-process-simulation-software). With the help of Microsoft Visual Studio, its C++ source codes can be read, modified, and re-compiled.

压缩机动态模拟

It was developed on the base of ProcessEngineer, may be useful for centrifugal compressor surge analysis as well as the start-up and shutdown simulations of centrifugal compressors.

应用实例

使用说明(制冷循环中离心式压缩机停车和开车的模拟-1)

使用说明(制冷循环中离心式压缩机停车和开车的模拟-2)

使用说明-II(离心式压缩机停车和开车的模拟)

使用说明(空调机的动态模拟)

ABOUT / CONTACT
The developer, Ming Yu, is a retired engineer. 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 in petrochemical industries.

  • Address: Calgary, Alberta, Canada; 中国, 浙江, 桐乡。 
  • 微信:13167399081
  • Tele:  +1-4032763698
  •  E-mail: yuming086@gmail.com; 13167399081@163.com