stk.Reaction
- class stk.Reaction[source]
Bases:
objectAn abstract base class for reactions.
Reactions are used to add and remove atoms and bonds during
ConstructedMoleculeconstruction. Each subclass will implement a specific algorithm for doing this. EachReactioninstance should operate on a small set of directly relevantFunctionalGroupinstances, and only modify the atoms and bonds of those instances. Normally, like 99% of the time, this should just be two functional groups, and you should ensure your topology graph only needs to react two functional groups at a time, if you can. However,stkdoes not actually care, and you can modify as many atoms and bonds as you want in any reaction.See also
reaction_factoryUsed for automated creation of
Reactioninstances. Typically,Reactioninstances are not created directly, but only through some kind ofReactionFactoryinstance.
Notes
You might notice that the public method of this abstract base class,
get_result(), is implemented. This is purely for convenience when implementing subclasses. The implemented public method is simply a default implementation, which can be safely ignored or overridden, when implementing subclasses. The private methods are an implementation detail of this default implementation. However, they are not implemented. To use the default implementation ofget_result(), the private methods it relies on need to be implemented.Examples
Subclass Implementation
The source code of the subclasses, listed in
reaction, can serve as good examples.Methods
Get the result of carrying out the reaction.