Reaction recipes

A reaction recipe is a procedure for applying a reaction to a set of chemical species. Each reaction recipe is made up of a set of actions that, when applied sequentially, a set of chemical reactants to chemical products via that reaction’s characteristic chemical process. Each action requires a small set of parameters in order to be fully defined.

We define the following reaction recipe actions:

Action name

Arguments

Action

CHANGE_BOND

center1, order, center2

change the bond order of the bond between center1 and center2 by order; do not break or form bonds

FORM_BOND

center1, order, center2

form a new bond between center1 and center2 of type order

BREAK_BOND

center1, order, center2

break the bond between center1 and center2, which should be of type order

GAIN_RADICAL

center, radical

increase the number of free electrons on center by radical

LOSE_RADICAL

center, radical

decrease the number of free electrons on center by radical