Automated Organic Chemical Reactions

Computation of organic chemical synthesis

The AOCR Project is still alive.

It has been focused on the study of certain graph theoretical problems, after a precise explanation, how they represent the organic chemical synthesizability problem, had been developed. These problems have been examined mainly with the purpose of establishing their decidability or undecidability. Furthermore they have been generalized and extended to a model theoretical problem, which in its turn has been investigated under different aspects.

The achieved results have been put together in a book.

The table of contents and the introduction of a revised first version of the manuscript of this book (last update 8.2.2017) can be accessed through this link.

AOCR offers and continuously improves a program that computes organic chemical reactions in a correct, complete, fast and chemically intuitive way.

The program is able to find all the synthesis of the target product from the starting compounds given the reaction step rules. It also lists all the reaction products of the starting compounds. The chemist can limit his or her effort to the evaluation of the solution proposed by the program. If the solution is not acceptable, the program is able to proceed and look for other solutions.

The software is distributed for the following platforms:

  • Microsoft Windows
  • Linux
  • Sun Solaris Sparc

An online web version of the software is available from this site, if you would like to try the program. The web version offers examples of organic synyhesis to help you become familiar with the use of the program.

The version for download has a few more features than the version for the web and no disadvantages arising from working on a remote system.

Please refer to the page " AOCR Project " to learn more about this site.

The AOCR Project is a work in progress and needs the contribution of interested and qualified people. More ...
Updates for the aocr-2.0 Utility August25.2005 are permanently available to the AOCR customers. Read more ...

A useful tool is the converter from pdb. Read more ...

AOCR targets
  • chemists involved or interested in the synthesis and discovery of organic compounds,
  • students and teachers who would like to theoretically experiment with the organic reaction mechanisms they are learning or teaching,
  • chemical companies that maintain some basic research in synthetic organic chemistry.

Below is an example that illustrates how the program works. More examples of computations can be found under AOCR Project.
  • These are three reaction step rules:
Image of rule 1 Image of rule 2 Image of rule 3
(the asterisk matches any symbol)
  • This is the starting compound:
Image of starting compound
  • This is a product of a reaction of the starting compound obtained by application of the three reaction step rules
Image of the product
If you believe that a program computing reactions in the way described above could be useful to you, then remain on this site to obtain more information about this project and the offered product.