Organic Reaction Software

Software that can predict organic reaction products had been hotly pursued 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 computers. The molecule representation methods (strings, tables, etc.) used by programmers differ from those of chemists, which may be the reason that the software can not fully take advantage of the knowledge and wisdoms of chemists.  

The modern AI methods, such as DeepSeek and ChatGPT, are also text-based. Their presentations of text-based Lewis structures are not as straightforward as Lewis formula drawings (see the notes in Cases and Notes / Tautomer).

A 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, so that computer can import/export Lewis structure drawings. The knowledge and wisdoms of chemists, if being Lewis structure based, can now be digitized. 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 give VSEPR 3D geometries of all the stereoisomers for the molecules with tetrahedral carbon atoms, and the molecules with carbon-carbon  (nitrogen) double bonds, as well as allene derivatives with chiral axles.. With sigma-bond rotation and "Flip" functionality, it can present conformational isomers. (For the details of the software interfaces and basic functionalities, please see Cases and Notes / Stereoisomer.)
(2). Tautomer can simulate the practice of chemists writing acid/base catalyzed tautomerization and enumerate all the tautomers. (For the details of the software interfaces and basic functionalities, please see Cases and Notes / Tautomer.)
(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. Not a single stereoisomer is missed. (For the details of the organic reactions covered in the present version, please see Cases and Notes / Reaction Stereochemistry.)

The demo videos show the basic graphic user interfaces and the functionalities of Reaction Stereochemistry. They also can be used as the references of Stereoisomer and Tautomer.

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


The software 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.