Atom-to-Atom Mapping

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You can create correspondences between atoms in different structures for use in creating queries for searching a reaction database. The reactions mapped can be single or multi-step. You can assign atom-to-atom mapping for creating records for a reaction database and for creating queries for searching a reaction database. You can assign atom mapping in two ways:

• Automatic mapping, using the Map Reaction Atoms command.
• Manual mapping, using the Reaction Atom-Atom Map tool .

During either type of mapping process, the mapping algorithm perceives and assigns a reaction center for the reactants and products.

When a reaction map is established, you can point to an atom in one structure with the Reaction Atom-Atom Map tool selected to highlight the mapped atom in the other structure.