As a first step, we load the prediction output for the common target as saved by the individual CASP platforms. After reading the first six routes from each file, a dedicated LinChemIn façade yields a monopartite (reaction only) SynGraph instance for each input route. A preliminary duplicate check follows data intake to identify potential duplicate routes in the input set. At this stage, we use atom-to-atom mapping to challenge the role of reaction components and, if necessary, redistribute the individual chemicals among the reactant, reagent, and product roles. After ensuring reagents are excluded by the reaction hash, the workflow reconstructs routes, checks again for duplicates, and yields the unique routes. In this case, the initial set contained two routes differing only reagents in one or more reactions (see SI, Editing routes by adding or removing chemical steps is a key requirement for any informatics system that aims at leveraging the knowledge and experience of scientists alongside the predictive power of reactivity models. For this reason, besides the possibility of entering whole human-provided routes alongside CASP predictions, we ensure scientists can add or remove individual reaction steps from synthetic routes. These features improve the overall route design efficiency: rather than starting from a blank canvas, the scientists edit, if necessary, the route background already laid out by CASP tools. The example highlights the simplicity of both edit operations applied to the askcos 3 route. (Figure ). The route mining example shows that the number of routes extracted from a Synthetic Tree might be considerably larger than the number of routes used to build it. The merging operation creates in the resulting Synthetic Tree new valid cross-route synthetic pathways, possibly including multiple new divergence points ("OR" nodes). In our case, the procedure yields 150 individual routes after merging and mining from the initial 16. The procedure enriches the information contained in the original input, creating innovative combinations that differ in both size (number of steps) and complexity (number of branches)(Figure ).