rmgpy.data.kinetics.ReactionRecipe

class rmgpy.data.kinetics.ReactionRecipe(actions=None)

Represent a list of actions that, when executed, result in the conversion of a set of reactants to a set of products. There are currently five such actions:

Action Name	Arguments	Description
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
GAIN_PAIR	center, pair	increase the number of lone electron pairs on center by pair
LOSE_PAIR	center, pair	decrease the number of lone electron pairs on center by pair

The actions are stored as a list in the actions attribute. Each action is a list of items; the first is the action name, while the rest are the action parameters as indicated above.

add_action(action)

Add an action to the reaction recipe, where action is a list containing the action name and the required parameters, as indicated in the table above.

apply_forward(struct, unique=True)

Apply the forward reaction recipe to molecule, a single Molecule object.

apply_reverse(struct, unique=True)

Apply the reverse reaction recipe to molecule, a single Molecule object.

get_reverse()

Generate a reaction recipe that, when applied, does the opposite of what the current recipe does, i.e., it is the recipe for the reverse of the reaction that this is the recipe for.