Algorithm for Reaction Classification

Reaction
classification has important applications, and many approaches
to classification have been applied. Our own algorithm tests all maximum
common substructures (MCS) between all reactant and product molecules
in order to find an atom mapping containing the minimum chemical distance
(MCD). Recent publications have concluded that new MCS algorithms
need to be compared with existing methods in a reproducible environment,
preferably on a generalized test set, yet the number of test sets
available is small, and they are not truly representative of the range
of reactions that occur in real reaction databases. We have designed
a challenging test set of reactions and are making it publicly available
and usable with InfoChem’s software or other classification
algorithms. We supply a representative set of example reactions, grouped
into different levels of difficulty, from a large number of reaction
databases that chemists actually encounter in practice, in order to
demonstrate the basic requirements for a mapping algorithm to detect
the reaction centers in a consistent way. We invite the scientific
community to contribute to the future extension and improvement of
this data set, to achieve the goal of a common standard.