Fig. 3: Diagram of workflow for identification of reactive sites in symmetric molecules. | Nature Communications

Fig. 3: Diagram of workflow for identification of reactive sites in symmetric molecules.

From: Predictive Minisci late stage functionalization with transfer learning

Fig. 3: Diagram of workflow for identification of reactive sites in symmetric molecules.The alternative text for this image may have been generated using AI.

All possible starting material (SM) to product atom mappings are generated with the Glasgow Subgraph Solver (creation of atom number conversion table). The reactive site is identified via a change in carbon oxidation (blue highlight) and all corresponding SM indices are labeled as reactive. This technique preserves the symmetry of the SM atom sites.

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