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.

addAction(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.

applyForward(struct, unique=True)

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

applyReverse(struct, unique=True)

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

getReverse()

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.