Automated Organic Chemical Reactions

Computation of organic chemical synthesis

The AOCR Project is still alive.

It is currently focusing on the study of a graph theoretical problem, after having developed a precise explanation how this problem represents the organic synthesizability problem. The graph theoretical problem is generalized and extended to a model theoretical one. The achieved results are put together in a book.

A first version of the book manuscript has already been terminated. It will be now throughly revised and also cleaned up from some inevitable mistakes, imprecisions and typos. This first version essentially limited itself to the decidability (and undecidability) results. The model theoretical part was introduced but kept at a very basic level. Now I decided with the next version in preparation to add a good amount of model theoretical results that I have achieved in the past years, in spite of the fact that they do not directly contribute much to the decidability issue.

I will also try to better clarify in which way and under which circumstances the graph theoretical problem is the organic synthesizabilty problem, although this issue is not a mathematical one.

Please consider that both the new version of the manuscript and its presentation on this web site are a work in progress and subject to change whenever the development of the work requires it.

Luca Ermanni

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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.