Reactions in Databases:

There is no differentiation between reaction and molecule databases.

Reactions are stored in databases as TDTs. The reaction SMILES forms the root of the datatree, as follows:

The result of these normalizations is that reactions are stored together on the same TDT page if they contain the same unique reactant and product molecules.

A concern is inclusion of non-key molecules. In the following case, these two esterifications will be stored on different TDT pages in the database:


The solution has two parts: first, develop and enforce conventions for registration. Second, lookup by both reactant and product in Thor.

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