Generalizing Reactions:

CCR97X:

An experimental version of CCR, where transformations were generated for all the mapped single-step reactions in the database.

268,000        reactions in CCR.
235,300 (100%) were single-step reactions (skipped 'summary' reactions)
 26,200 ( 11%) had complete, unambiguous atom maps.
171,100 ( 72%) could be rationalized to complete atom maps.

197,400 ( 84%) able to generate valid transformations.

SYNTHTXF:

An "inverted" version of ChemSynth. The generated transformations were loaded as SMILES, and the original reactions were stored as "OSMI<>" data underneath their transformations.

104,400        reactions in ChemSynth.
 91,600 ( 87%) able to generate valid transformations.

ChemReact:


Statistics from the conversion performed on ChemReact.

390,900 (100%) reactions in ChemReact.
 42,200 ( 11%) had complete, unambiguous atom maps.
306,400 ( 78%) could be rationalized to complete atom maps.

348,600 ( 89%) able to generate valid transformations.


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