Additional file 3 of Profiling and analysis of chemical compounds using pointwise mutual information
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Additional file 3. Compound sets used for synthetic accessibility classification (TMC and TCP test sets). Manually curated test set (TMC) consists of 40 HS compounds manually selected from scientific papers and of 30 ES sets, each of them contains 40 compounds randomly selected from the ZINC15 database. Computationally picked test set TCP consists of 3 581 HS compounds obtained from the GDB-17 database complemented by the same number of compounds randomly selected from the ZINC15 database.
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2021-01-11
