  Computational techniques are required for narrowing down the vast space of
possibilities to plausible prebiotic scenarios, since precise information on
the molecular composition, the dominant reaction chemistry, and the conditions
for that era are scarce. The exploration of large chemical reaction networks is
a central aspect in this endeavour. While quantum chemical methods can
accurately predict the structures and reactivities of small molecules, they are
not efficient enough to cope with large-scale reaction systems. The
formalization of chemical reactions as graph grammars provides a generative
system, well grounded in category theory, at the right level of abstraction for
the analysis of large and complex reaction networks. An extension of the basic
formalism into the realm of integer hyperflows allows for the identification of
complex reaction patterns, such as auto-catalysis, in large reaction networks
using optimization techniques.
