Defining Reactions

This section covers how to define reaction files that DELi can load, not how to define a reaction scheme for a DEL. For that information see the defining DEL reaction scheme docs.

File Format

The reaction file format is a simple single line plain text file, with a .rxn file extension containing a single reaction SMARTS. DELi will read in the entire file, strip the whitespace at the front and end and try to load the reaction. If it is not a valid SMARTS, an error will be raised. DELi does not support multi line reaction SMARTS. An example reaction file might look like:

::

[c:1][OH:2].[N:3]>>[c:1][O:2][N:3]