3.39 OEUniMolecularRxn

The OEUniMolecularRxn class is Beta in OEChem version 1.3
class OEUniMolecularRxn

The OEUniMolecularRxn class is designed to apply a (set of) chemical transformation(s) to a molecule. As the name indicates, the OEUniMolecularRxn class is only designed to apply a set of chemical transformation defined by a uni-molecular reaction. The primary purpose of the class is to provide an efficient means of applying normalization reactions, although there is no restriction on the types of chemical transformations that can be applied. Reactions with which the class is initialized must only contain a single reactant for the initialization to complete correctly.

Reactions are applied iteratively until no further reactant patterns are matched. It is possible to write a reaction that will cause OEUniMolecularRxn to iteratively apply a reaction until memory is exhausted. Reaction for which the reactant pattern matches the product molecule must therefore be avoided when using OEUniMolecularRxn.


Subsections