Have you ever needed to find a reaction SMARTS pattern for a certain reaction but don’t have it already written out? Do you have a reaction SMARTS pattern but need to test it on a set of reactants and products to make sure it transforms them correctly and doesn’t allow for odd reactants to work? I recently did and I spent some time developing functions that can:
- Generate a reaction SMARTS for a reaction given two reactants, a product, and a reaction name.
- Check the reaction SMARTS on a list of reactants and products that have the same reaction name.