EVODEX: A Cheminformatics Framework for Mechanistic Abstraction and Prediction of Enzymatic Reactions

EVODEX
is a cheminformatics framework for reasoning about enzymatic
chemical transformations. It represents reactions using atom-mapped
structure and decomposes multicomponent enzymatic reactions into mechanistically
meaningful partial transformations, remaining well-defined even when
only a single reaction is known. EVODEX defines a hierarchy of abstractions
based on progressively inclusive σ-bonded and π-conjugated
shells around reactive centers, retaining electronic context only
when it is mechanistically required. This provides a deterministic
criterion for mechanistic consistency that does not rely on curated
rules or statistical generalization. Applied at scale, EVODEX yields
a compact set of reaction operators that support reaction validation,
product enumeration, and interpretation of LC–MS data.