Fig. 3.

Schematic representation of the enviPath framework illustrating entity interactions. User input is provided through a visual editor or via SMILES notation within the web interface. The computational Model predicts pathways based on this input. The depicted pathway is an illustrative example sourced from the database and not an actual predictive output. The pathway consists of Reactions (represented along edges) and Compounds (situated at nodes). A Reaction is associated with a corresponding Rule, which generalizes across multiple similar Reactions. In cases where Reactions are manually introduced, Rules can be added to describe the general biotransformation mechanism. Furthermore, all entities incorporate supplementary information referred to as Scenario. Each entity is further organized within a Package for systematic organization and accessibility