Generalizing Reactions:


CCR97X:

An experimental version of CCR, where transformations were generated for all the reasonable 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.

TXFTEST:

An "inverted" version of CCR97X. The generated transformations were loaded as SMILES, and the original reactions were stored as "OSMI<>" data underneath their transformations.

ChemReact:

Results from the conversion performed on ChemReact. The database is not available here for demo. 

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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