The aocr-2.0 Utility package is the newest product of the AOCR Project, whose goal is to enable a correct, complete, fast and chemically intuitive computation of organic chemical synthesis.

You have installed a stable, fast and reliable version which fulfills all prerequisites to improve and optimize your work and productivity in the field of organic chemical synthesis.

Please notice that in order to install, run or otherwise use the aocr-2.0 Utility you need a license agreement with the AOCR Project.

Questions, comments, or bug reports can be sent to

• ermanni@aocr.ch(email) or
• +41 61 851 06 30 (FAX)

Refer to the web site www.aocr.ch for product updates, changes and news.

0.1. Overview

After installing the package, aocr-2.0 becomes somewhere in your file system tree the installation base directory. There you will find the directories

• bin, containing the Java classes and the executables needed for the utility to run,
• docs, which is the location of the aocr-2.0 Utility Guide and the examples directory,
• rules, where the files containing the reaction step rules and their list RSTEPS63.emr are located.

On Linux and Sun Solaris if the current directory . is not in the PATH environment variable, the binaries gdrv61, redraw and checkrule should be located in a directory belonging to PATH.

On Microsoft Windows either the location of the Java interpreter needs to be in the PATH system variable (this is the default with Windows XP) or the two batch programs aocrComposer and aocrComputation under the directory java must be edited and the java command appropriately changed.

The reaction step rules that are part of the distribution are suitable for reactions involving compounds made up from H, O, C, from the positive and from the negative charge, essentially with only single or double bonds, belonging to one of the following categories:

• Nucleophilic additions or substitutions at carbonyl
• Additions to double bonds
• Eliminations and fragmentations
• Rearrangements

The files RSTEPS63.emr and RADEX.emr in the rules directory have been obtained from the files containing the reaction step rules in the same directory using the Graphic Composer of the aocr-2.0 Utility. Refer to 4. The Graphic Composer for more information.

0.2. Getting acquainted

Before using the aocr-2.0 Utility for your computations, you should acquire some experience from the included examples. Please follow the instruction in 5. How to proceed with the examples.