To help ensure a reaction described by a .rxn file generates the same RInChI for every person there are some rules which should be followed with regard what to include and where. Catalysts and solvents appear in a specific place in the RInChI, and they can be conveniently indicated in an .rxn file by repeating them as starting materials and products:
- Specify all reactants on the left hand side, including solvents and catalysts.
- Specify products on the right hand side, repeating the solvents and catalysts.
- For a reactions involving multiple step, specify all reactants on the left side, including solvents and catalysts. On the right side specify only the main products and the solvents and catalysts present in the last step of the reaction.
- Generic acids and bases may be specified by H+ and OH-.
An .rxn file generated in this way can be uploaded to the RInChI generation page where it will be processed into a RInChI. The substances which were drawn as both reactants and products will be present just once in the RInChI in the third group of molecules.
Updated September 2015